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

C26H21BrFN7O2 — CID 69088906

IUPAC[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)Oc2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C
InChIInChI=1S/C26H21BrFN7O2/c1-15-11-19(34-35(15)2)14-30-26(36)37-24-21(20-5-3-4-6-22(20)27)12-16-13-29-25(33-23(16)32-24)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,30,36)(H,29,31,32,33)
InChIKeyRAIZGIJRPFLTGR-UHFFFAOYSA-N
MW562.40 g/mol
LogP5.67
Rot. Bonds6

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

[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate (PubChem CID 69088906) has the molecular formula C26H21BrFN7O2 and a molecular weight of 562.40 g/mol. Its IUPAC name is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate
PubChem CID69088906
Molecular FormulaC26H21BrFN7O2
Molecular Weight562.40 g/mol
Exact Mass561.09
IUPAC Name[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)Oc2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C
InChIInChI=1S/C26H21BrFN7O2/c1-15-11-19(34-35(15)2)14-30-26(36)37-24-21(20-5-3-4-6-22(20)27)12-16-13-29-25(33-23(16)32-24)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,30,36)(H,29,31,32,33)
InChIKeyRAIZGIJRPFLTGR-UHFFFAOYSA-N
XLogP5.67
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate (CID 69088906) is [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate.
What is the SMILES notation for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)Oc2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)nn1C.
What is the InChIKey of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate?
The InChIKey is RAIZGIJRPFLTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFN7O2/c1-15-11-19(34-35(15)2)14-30-26(36)37-24-21(20-5-3-4-6-22(20)27)12-16-13-29-25(33-23(16)32-24)31-18-9-7-17(28)8-10-18/h3-13H,14H2,1-2H3,(H,30,36)(H,29,31,32,33).
What are the key properties of [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate?
[6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate has a molecular weight of 562.40 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-bromophenyl)-2-(4-fluoroanilino)pyrido[2,3-d]pyrimidin-7-yl] N-[(1,5-dimethylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 69088906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).