5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C26H26F2N6O3 — CID 71247917

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnc(C)[nH]2)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-14-29-13-22(31-14)24(15-3-4-23(36-2)20(28)9-15)34-25(35)16-10-19(27)18-12-30-26(33-21(18)11-16)32-17-5-7-37-8-6-17/h3-4,9-13,17,24H,5-8H2,1-2H3,(H,29,31)(H,34,35)(H,30,32,33)/t24-/m0/s1
InChIKeyZBYRSUDTVKPLGD-DEOSSOPVSA-N
MW508.53 g/mol
LogP4.06
Rot. Bonds7

About 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247917) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247917
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnc(C)[nH]2)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-14-29-13-22(31-14)24(15-3-4-23(36-2)20(28)9-15)34-25(35)16-10-19(27)18-12-30-26(33-21(18)11-16)32-17-5-7-37-8-6-17/h3-4,9-13,17,24H,5-8H2,1-2H3,(H,29,31)(H,34,35)(H,30,32,33)/t24-/m0/s1
InChIKeyZBYRSUDTVKPLGD-DEOSSOPVSA-N
XLogP4.06
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247917) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnc(C)[nH]2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is ZBYRSUDTVKPLGD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-14-29-13-22(31-14)24(15-3-4-23(36-2)20(28)9-15)34-25(35)16-10-19(27)18-12-30-26(33-21(18)11-16)32-17-5-7-37-8-6-17/h3-4,9-13,17,24H,5-8H2,1-2H3,(H,29,31)(H,34,35)(H,30,32,33)/t24-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methyl-1H-imidazol-5-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).