4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C26H20ClN5O2 — CID 163272318

IUPAC4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C26H20ClN5O2/c1-14-9-10-15-16(11-12-29-23(15)24(33)17-5-2-3-8-20(17)27)21(14)32-26(34)19-7-4-6-18-22(19)30-13-31-25(18)28/h2-13,24,33H,1H3,(H,32,34)(H2,28,30,31)
InChIKeyBNDSMKCAXONIBH-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.06
Rot. Bonds4

About 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272318) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272318
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C26H20ClN5O2/c1-14-9-10-15-16(11-12-29-23(15)24(33)17-5-2-3-8-20(17)27)21(14)32-26(34)19-7-4-6-18-22(19)30-13-31-25(18)28/h2-13,24,33H,1H3,(H,32,34)(H2,28,30,31)
InChIKeyBNDSMKCAXONIBH-UHFFFAOYSA-N
XLogP5.06
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
4-amino-N-[1-[[6-(dimethylamino)-3-pyridinyl]-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 169080307
4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282
4-amino-N-[2,6-dichloro-3-(dimethylcarbamoyl)-5-methoxyphenyl]quinazoline-8-carboxamide
CID 25182203
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 146970871
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide
CID 71208000
4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052614
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
5-chloro-N-(2,6-dimethylphenyl)naphthalene-1-carboxamide
CID 2993699
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272318) is 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(C(O)c3ccccc3Cl)nccc2c1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is BNDSMKCAXONIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-14-9-10-15-16(11-12-29-23(15)24(33)17-5-2-3-8-20(17)27)21(14)32-26(34)19-7-4-6-18-22(19)30-13-31-25(18)28/h2-13,24,33H,1H3,(H,32,34)(H2,28,30,31).
What are the key properties of 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).