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

C24H24F2N6O3 — CID 71247178

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
SMILESCOCCNc1ncc2c(F)cc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1
InChIInChI=1S/C24H24F2N6O3/c1-32-13-16(11-29-32)22(14-4-5-21(35-3)19(26)8-14)31-23(33)15-9-18(25)17-12-28-24(27-6-7-34-2)30-20(17)10-15/h4-5,8-13,22H,6-7H2,1-3H3,(H,31,33)(H,27,28,30)/t22-/m0/s1
InChIKeyVSHUAFALZZSEGQ-QFIPXVFZSA-N
MW482.49 g/mol
LogP3.23
Rot. Bonds9

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide (PubChem CID 71247178) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
PubChem CID71247178
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
SMILESCOCCNc1ncc2c(F)cc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1
InChIInChI=1S/C24H24F2N6O3/c1-32-13-16(11-29-32)22(14-4-5-21(35-3)19(26)8-14)31-23(33)15-9-18(25)17-12-28-24(27-6-7-34-2)30-20(17)10-15/h4-5,8-13,22H,6-7H2,1-3H3,(H,31,33)(H,27,28,30)/t22-/m0/s1
InChIKeyVSHUAFALZZSEGQ-QFIPXVFZSA-N
XLogP3.23
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyethylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide (CID 71247178) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide is COCCNc1ncc2c(F)cc(C(=O)N[C@@H](c3ccc(OC)c(F)c3)c3cnn(C)c3)cc2n1.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
The InChIKey is VSHUAFALZZSEGQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-32-13-16(11-29-32)22(14-4-5-21(35-3)19(26)8-14)31-23(33)15-9-18(25)17-12-28-24(27-6-7-34-2)30-20(17)10-15/h4-5,8-13,22H,6-7H2,1-3H3,(H,31,33)(H,27,28,30)/t22-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-methoxyethylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).