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

C26H26F2N6O3 — CID 71247411

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cncn2C)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-34-14-29-13-22(34)24(15-3-4-23(36-2)20(28)9-15)33-25(35)16-10-19(27)18-12-30-26(32-21(18)11-16)31-17-5-7-37-8-6-17/h3-4,9-14,17,24H,5-8H2,1-2H3,(H,33,35)(H,30,31,32)/t24-/m0/s1
InChIKeyABFKNEIDIJBMCQ-DEOSSOPVSA-N
MW508.53 g/mol
LogP3.76
Rot. Bonds7

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247411) 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)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247411
Molecular FormulaC26H26F2N6O3
Molecular Weight508.53 g/mol
Exact Mass508.20
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cncn2C)cc1F
InChIInChI=1S/C26H26F2N6O3/c1-34-14-29-13-22(34)24(15-3-4-23(36-2)20(28)9-15)33-25(35)16-10-19(27)18-12-30-26(32-21(18)11-16)31-17-5-7-37-8-6-17/h3-4,9-14,17,24H,5-8H2,1-2H3,(H,33,35)(H,30,31,32)/t24-/m0/s1
InChIKeyABFKNEIDIJBMCQ-DEOSSOPVSA-N
XLogP3.76
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bay-885
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4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-benzamide
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[2-Azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
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CID 162679531
US11866436, Example 7
CID 164914982
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
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N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247411) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-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-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cncn2C)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is ABFKNEIDIJBMCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-34-14-29-13-22(34)24(15-3-4-23(36-2)20(28)9-15)33-25(35)16-10-19(27)18-12-30-26(32-21(18)11-16)31-17-5-7-37-8-6-17/h3-4,9-14,17,24H,5-8H2,1-2H3,(H,33,35)(H,30,31,32)/t24-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).