X9H

N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

Created:	2022-11-07
Last modified:	2024-09-27

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1 entries where X9H is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	21

2D diagram of X9H

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Chemical Component Summary
Name	N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(8~{S})-4-azanyl-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
Formula	C₂₃ H₂₀ N₆ O
Molecular Weight	396.445
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
SMILES	CACTVS	3.385	CC1=C[CH](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
Canonical SMILES	CACTVS	3.385	CC1=C[C@@H](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1=C[C@@H](Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C
InChI	InChI	1.06	InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1
InChIKey	InChI	1.06	MKCYPWYURWOKST-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	117918742
ChEMBL	CHEMBL4650281

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