N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide

C28H24ClN5O3 — CID 163272171

IUPACN-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cl)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C28H24ClN5O3/c1-16-7-10-20-19(11-12-30-26(20)29)24(16)34-28(35)22-6-4-5-21-25(22)32-15-33-27(21)31-14-17-8-9-18(36-2)13-23(17)37-3/h4-13,15H,14H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyIVRNDJXPLAFCOK-UHFFFAOYSA-N
MW513.99 g/mol
LogP6.02
Rot. Bonds7

About N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide

N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272171) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
PubChem CID163272171
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC NameN-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cl)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C28H24ClN5O3/c1-16-7-10-20-19(11-12-30-26(20)29)24(16)34-28(35)22-6-4-5-21-25(22)32-15-33-27(21)31-14-17-8-9-18(36-2)13-23(17)37-3/h4-13,15H,14H2,1-3H3,(H,34,35)(H,31,32,33)
InChIKeyIVRNDJXPLAFCOK-UHFFFAOYSA-N
XLogP6.02
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272159
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
CID 163272238
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
2-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-8-yl]ethyl formate
CID 174593383
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
CID 66763555
2,4-dichloro-3-[(4-chloroquinazoline-8-carbonyl)amino]-5-methoxybenzoic acid
CID 88970027
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
CID 164902212
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272171) is N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cl)nccc45)cccc23)c(OC)c1.
What is the InChIKey of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The InChIKey is IVRNDJXPLAFCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-16-7-10-20-19(11-12-30-26(20)29)24(16)34-28(35)22-6-4-5-21-25(22)32-15-33-27(21)31-14-17-8-9-18(36-2)13-23(17)37-3/h4-13,15H,14H2,1-3H3,(H,34,35)(H,31,32,33).
What are the key properties of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide has a molecular weight of 513.99 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).