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

C25H24F2N6O2 — CID 71247463

IUPAC5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cccc(F)c2)cn1
InChIInChI=1S/C25H24F2N6O2/c1-33-14-17(12-29-33)23(15-3-2-4-18(26)9-15)32-24(34)16-10-21(27)20-13-28-25(31-22(20)11-16)30-19-5-7-35-8-6-19/h2-4,9-14,19,23H,5-8H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1
InChIKeyJPKBESGDPJRCBB-QHCPKHFHSA-N
MW478.50 g/mol
LogP3.75
Rot. Bonds6

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

5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247463) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247463
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cccc(F)c2)cn1
InChIInChI=1S/C25H24F2N6O2/c1-33-14-17(12-29-33)23(15-3-2-4-18(26)9-15)32-24(34)16-10-21(27)20-13-28-25(31-22(20)11-16)30-19-5-7-35-8-6-19/h2-4,9-14,19,23H,5-8H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1
InChIKeyJPKBESGDPJRCBB-QHCPKHFHSA-N
XLogP3.75
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247463) is 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is Cn1cc([C@@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cccc(F)c2)cn1.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is JPKBESGDPJRCBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-33-14-17(12-29-33)23(15-3-2-4-18(26)9-15)32-24(34)16-10-21(27)20-13-28-25(31-22(20)11-16)30-19-5-7-35-8-6-19/h2-4,9-14,19,23H,5-8H2,1H3,(H,32,34)(H,28,30,31)/t23-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).