5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H25F2N7O3 — CID 71247680

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnnn2C)cc1F
InChIInChI=1S/C25H25F2N7O3/c1-34-21(13-29-33-34)23(14-3-4-22(36-2)19(27)9-14)32-24(35)15-10-18(26)17-12-28-25(31-20(17)11-15)30-16-5-7-37-8-6-16/h3-4,9-13,16,23H,5-8H2,1-2H3,(H,32,35)(H,28,30,31)/t23-/m0/s1
InChIKeyYHVORSDHBMMALN-QHCPKHFHSA-N
MW509.52 g/mol
LogP3.16
Rot. Bonds7

About 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247680) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247680
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnnn2C)cc1F
InChIInChI=1S/C25H25F2N7O3/c1-34-21(13-29-33-34)23(14-3-4-22(36-2)19(27)9-14)32-24(35)15-10-18(26)17-12-28-25(31-20(17)11-15)30-16-5-7-37-8-6-16/h3-4,9-13,16,23H,5-8H2,1-2H3,(H,32,35)(H,28,30,31)/t23-/m0/s1
InChIKeyYHVORSDHBMMALN-QHCPKHFHSA-N
XLogP3.16
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247680) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnnn2C)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is YHVORSDHBMMALN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-34-21(13-29-33-34)23(14-3-4-22(36-2)19(27)9-14)32-24(35)15-10-18(26)17-12-28-25(31-20(17)11-15)30-16-5-7-37-8-6-16/h3-4,9-13,16,23H,5-8H2,1-2H3,(H,32,35)(H,28,30,31)/t23-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methyltriazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).