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

C26H27FN6O3 — CID 71250340

IUPAC5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1
InChIInChI=1S/C26H27FN6O3/c1-33-15-18(13-29-33)24(16-3-5-20(35-2)6-4-16)32-25(34)17-11-22(27)21-14-28-26(31-23(21)12-17)30-19-7-9-36-10-8-19/h3-6,11-15,19,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1
InChIKeyOSZQGDSMEIRUIV-DEOSSOPVSA-N
MW490.54 g/mol
LogP3.62
Rot. Bonds7

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

5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250340) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250340
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1
InChIInChI=1S/C26H27FN6O3/c1-33-15-18(13-29-33)24(16-3-5-20(35-2)6-4-16)32-25(34)17-11-22(27)21-14-28-26(31-23(21)12-17)30-19-7-9-36-10-8-19/h3-6,11-15,19,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1
InChIKeyOSZQGDSMEIRUIV-DEOSSOPVSA-N
XLogP3.62
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250340) is 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)cc1.
What is the InChIKey of 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is OSZQGDSMEIRUIV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-33-15-18(13-29-33)24(16-3-5-20(35-2)6-4-16)32-25(34)17-11-22(27)21-14-28-26(31-23(21)12-17)30-19-7-9-36-10-8-19/h3-6,11-15,19,24H,7-10H2,1-2H3,(H,32,34)(H,28,30,31)/t24-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.62, 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)-(4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).