4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide

C26H20ClFN6O2 — CID 167052634

IUPAC4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C)ccc3c(Nc4cccc(Cl)c4F)nccc23)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClFN6O2/c1-13-6-7-16-15(8-9-30-25(16)33-20-5-3-4-19(27)21(20)28)22(13)34-26(35)18-11-14(36-2)10-17-23(18)31-12-32-24(17)29/h3-12H,1-2H3,(H,30,33)(H,34,35)(H2,29,31,32)
InChIKeyAGXBBKFTQSHVNC-UHFFFAOYSA-N
MW502.94 g/mol
LogP5.87
Rot. Bonds5

About 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide (PubChem CID 167052634) has the molecular formula C26H20ClFN6O2 and a molecular weight of 502.94 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
PubChem CID167052634
Molecular FormulaC26H20ClFN6O2
Molecular Weight502.94 g/mol
Exact Mass502.13
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1cc(C(=O)Nc2c(C)ccc3c(Nc4cccc(Cl)c4F)nccc23)c2ncnc(N)c2c1
InChIInChI=1S/C26H20ClFN6O2/c1-13-6-7-16-15(8-9-30-25(16)33-20-5-3-4-19(27)21(20)28)22(13)34-26(35)18-11-14(36-2)10-17-23(18)31-12-32-24(17)29/h3-12H,1-2H3,(H,30,33)(H,34,35)(H2,29,31,32)
InChIKeyAGXBBKFTQSHVNC-UHFFFAOYSA-N
XLogP5.87
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide with MolForge

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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]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 170551376
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
CID 163272238
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 169281132
4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272318
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 176628767
4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272159
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide (CID 167052634) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide is COc1cc(C(=O)Nc2c(C)ccc3c(Nc4cccc(Cl)c4F)nccc23)c2ncnc(N)c2c1.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide?
The InChIKey is AGXBBKFTQSHVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O2/c1-13-6-7-16-15(8-9-30-25(16)33-20-5-3-4-19(27)21(20)28)22(13)34-26(35)18-11-14(36-2)10-17-23(18)31-12-32-24(17)29/h3-12H,1-2H3,(H,30,33)(H,34,35)(H2,29,31,32).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide has a molecular weight of 502.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide is sourced from PubChem (CID 167052634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).