4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

C25H16F4N6O — CID 163272135

IUPAC4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(F)c(F)c(F)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H16F4N6O/c1-11-5-6-13-12(7-8-31-24(13)34-17-9-16(26)18(27)20(29)19(17)28)21(11)35-25(36)15-4-2-3-14-22(15)32-10-33-23(14)30/h2-10H,1H3,(H,31,34)(H,35,36)(H2,30,32,33)
InChIKeyMPLSOWZTOQKCAS-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.62
Rot. Bonds4

About 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272135) has the molecular formula C25H16F4N6O and a molecular weight of 492.44 g/mol. Its IUPAC name is 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272135
Molecular FormulaC25H16F4N6O
Molecular Weight492.44 g/mol
Exact Mass492.13
IUPAC Name4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cc(F)c(F)c(F)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12
InChIInChI=1S/C25H16F4N6O/c1-11-5-6-13-12(7-8-31-24(13)34-17-9-16(26)18(27)20(29)19(17)28)21(11)35-25(36)15-4-2-3-14-22(15)32-10-33-23(14)30/h2-10H,1H3,(H,31,34)(H,35,36)(H2,30,32,33)
InChIKeyMPLSOWZTOQKCAS-UHFFFAOYSA-N
XLogP5.62
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272318
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
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-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-[2-chloro-3-[ethyl(methylsulfamoyl)amino]-6-fluorophenyl]quinazoline-8-carboxamide
CID 71207964
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-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-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272135) is 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is Cc1ccc2c(Nc3cc(F)c(F)c(F)c3F)nccc2c1NC(=O)c1cccc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is MPLSOWZTOQKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O/c1-11-5-6-13-12(7-8-31-24(13)34-17-9-16(26)18(27)20(29)19(17)28)21(11)35-25(36)15-4-2-3-14-22(15)32-10-33-23(14)30/h2-10H,1H3,(H,31,34)(H,35,36)(H2,30,32,33).
What are the key properties of 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 492.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).