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

C25H23ClF2N6O2 — CID 71250316

IUPACN-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-13-16(11-30-34)23(14-2-3-20(27)19(26)8-14)33-24(35)15-9-21(28)18-12-29-25(32-22(18)10-15)31-17-4-6-36-7-5-17/h2-3,8-13,17,23H,4-7H2,1H3,(H,33,35)(H,29,31,32)/t23-/m0/s1
InChIKeyWZONKQFIXWUILJ-QHCPKHFHSA-N
MW512.95 g/mol
LogP4.41
Rot. Bonds6

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

N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250316) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250316
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC NameN-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C25H23ClF2N6O2/c1-34-13-16(11-30-34)23(14-2-3-20(27)19(26)8-14)33-24(35)15-9-21(28)18-12-29-25(32-22(18)10-15)31-17-4-6-36-7-5-17/h2-3,8-13,17,23H,4-7H2,1H3,(H,33,35)(H,29,31,32)/t23-/m0/s1
InChIKeyWZONKQFIXWUILJ-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)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250316) is N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is WZONKQFIXWUILJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-34-13-16(11-30-34)23(14-2-3-20(27)19(26)8-14)33-24(35)15-9-21(28)18-12-29-25(32-22(18)10-15)31-17-4-6-36-7-5-17/h2-3,8-13,17,23H,4-7H2,1H3,(H,33,35)(H,29,31,32)/t23-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
N-[(S)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-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)-(3-chloro-4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-5-fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).