6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide

C26H21BrFN7O — CID 11466925

IUPAC6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C
InChIInChI=1S/C26H21BrFN7O/c1-15-11-19(34-35(15)2)14-29-25(36)23-21(20-5-3-4-6-22(20)27)12-16-13-30-26(33-24(16)32-23)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,29,36)(H,30,31,32,33)
InChIKeyIREWNGNOVOYVNW-UHFFFAOYSA-N
MW546.40 g/mol
LogP5.31
Rot. Bonds6

About 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide

6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11466925) has the molecular formula C26H21BrFN7O and a molecular weight of 546.40 g/mol. Its IUPAC name is 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
PubChem CID11466925
Molecular FormulaC26H21BrFN7O
Molecular Weight546.40 g/mol
Exact Mass545.10
IUPAC Name6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C
InChIInChI=1S/C26H21BrFN7O/c1-15-11-19(34-35(15)2)14-29-25(36)23-21(20-5-3-4-6-22(20)27)12-16-13-30-26(33-24(16)32-23)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,29,36)(H,30,31,32,33)
InChIKeyIREWNGNOVOYVNW-UHFFFAOYSA-N
XLogP5.31
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.40
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide (CID 11466925) is 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide is Cc1cc(CNC(=O)c2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C.
What is the InChIKey of 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is IREWNGNOVOYVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN7O/c1-15-11-19(34-35(15)2)14-29-25(36)23-21(20-5-3-4-6-22(20)27)12-16-13-30-26(33-24(16)32-23)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,29,36)(H,30,31,32,33).
What are the key properties of 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide?
6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 546.40 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromophenyl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11466925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).