5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide

C24H23F3N6O2 — CID 71247882

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCCCF)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H23F3N6O2/c1-33-13-16(11-30-33)22(14-4-5-21(35-2)19(27)8-14)32-23(34)15-9-18(26)17-12-29-24(28-7-3-6-25)31-20(17)10-15/h4-5,8-13,22H,3,6-7H2,1-2H3,(H,32,34)(H,28,29,31)/t22-/m0/s1
InChIKeyXQPBZAHAMNIOAK-QFIPXVFZSA-N
MW484.48 g/mol
LogP3.94
Rot. Bonds9

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide (PubChem CID 71247882) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide
PubChem CID71247882
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCCCF)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H23F3N6O2/c1-33-13-16(11-30-33)22(14-4-5-21(35-2)19(27)8-14)32-23(34)15-9-18(26)17-12-29-24(28-7-3-6-25)31-20(17)10-15/h4-5,8-13,22H,3,6-7H2,1-2H3,(H,32,34)(H,28,29,31)/t22-/m0/s1
InChIKeyXQPBZAHAMNIOAK-QFIPXVFZSA-N
XLogP3.94
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide (CID 71247882) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCCCF)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide?
The InChIKey is XQPBZAHAMNIOAK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-33-13-16(11-30-33)22(14-4-5-21(35-2)19(27)8-14)32-23(34)15-9-18(26)17-12-29-24(28-7-3-6-25)31-20(17)10-15/h4-5,8-13,22H,3,6-7H2,1-2H3,(H,32,34)(H,28,29,31)/t22-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 3.94, 9 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-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoropropylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).