N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H23ClF2N6O2 — CID 71528937

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1ccc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-7-4-21(33-34)23(14-2-3-18(26)20(28)10-14)32-24(35)15-11-19(27)17-13-29-25(31-22(17)12-15)30-16-5-8-36-9-6-16/h2-4,7,10-13,16,23H,5-6,8-9H2,1H3,(H,32,35)(H,29,30,31)/t23-/m0/s1
InChIKeyPOZTUMGUUIKXJU-QHCPKHFHSA-N
MW512.95 g/mol
LogP4.41
Rot. Bonds6

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71528937) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71528937
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1ccc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-7-4-21(33-34)23(14-2-3-18(26)20(28)10-14)32-24(35)15-11-19(27)17-13-29-25(31-22(17)12-15)30-16-5-8-36-9-6-16/h2-4,7,10-13,16,23H,5-6,8-9H2,1H3,(H,32,35)(H,29,30,31)/t23-/m0/s1
InChIKeyPOZTUMGUUIKXJU-QHCPKHFHSA-N
XLogP4.41
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71528937) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1ccc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is POZTUMGUUIKXJU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-34-7-4-21(33-34)23(14-2-3-18(26)20(28)10-14)32-24(35)15-11-19(27)17-13-29-25(31-22(17)12-15)30-16-5-8-36-9-6-16/h2-4,7,10-13,16,23H,5-6,8-9H2,1H3,(H,32,35)(H,29,30,31)/t23-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 512.95 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71528937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).