A1ASY

N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

Created:	2024-05-21
Last modified:	2025-02-05

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1 entries where A1ASY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	16

2D diagram of A1ASY

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Chemical Component Summary
Name	N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
Systematic Name (OpenEye OEToolkits)	~{N}-(1~{H}-indol-5-yl)-4-(4-propan-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
Formula	C₂₃ H₃₀ N₆
Molecular Weight	390.525
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc2CCCCc12
SMILES	CACTVS	3.385	CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3
Canonical SMILES	CACTVS	3.385	CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH]ccc4c3)nc5CCCCc25
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCN(CC1)c2c3c(nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3
InChI	InChI	1.06	InChI=1S/C23H30N6/c1-16(2)28-11-13-29(14-12-28)22-19-5-3-4-6-21(19)26-23(27-22)25-18-7-8-20-17(15-18)9-10-24-20/h7-10,15-16,24H,3-6,11-14H2,1-2H3,(H,25,26,27)
InChIKey	InChI	1.06	JEHYYKGFZHZHPC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172651725

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.