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

C25H24F2N6O3 — CID 71250380

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ncc[nH]2)cc1F
InChIInChI=1S/C25H24F2N6O3/c1-35-21-3-2-14(10-19(21)27)22(23-28-6-7-29-23)33-24(34)15-11-18(26)17-13-30-25(32-20(17)12-15)31-16-4-8-36-9-5-16/h2-3,6-7,10-13,16,22H,4-5,8-9H2,1H3,(H,28,29)(H,33,34)(H,30,31,32)/t22-/m0/s1
InChIKeyRAVHGHHPEFSUCZ-QFIPXVFZSA-N
MW494.50 g/mol
LogP3.75
Rot. Bonds7

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250380) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250380
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ncc[nH]2)cc1F
InChIInChI=1S/C25H24F2N6O3/c1-35-21-3-2-14(10-19(21)27)22(23-28-6-7-29-23)33-24(34)15-11-18(26)17-13-30-25(32-20(17)12-15)31-16-4-8-36-9-5-16/h2-3,6-7,10-13,16,22H,4-5,8-9H2,1H3,(H,28,29)(H,33,34)(H,30,31,32)/t22-/m0/s1
InChIKeyRAVHGHHPEFSUCZ-QFIPXVFZSA-N
XLogP3.75
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.75
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)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250380) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ncc[nH]2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is RAVHGHHPEFSUCZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-35-21-3-2-14(10-19(21)27)22(23-28-6-7-29-23)33-24(34)15-11-18(26)17-13-30-25(32-20(17)12-15)31-16-4-8-36-9-5-16/h2-3,6-7,10-13,16,22H,4-5,8-9H2,1H3,(H,28,29)(H,33,34)(H,30,31,32)/t22-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.75, 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)-(1H-imidazol-2-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).