3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide

C28H25FN8O — CID 122316797

About 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide (PubChem CID 122316797) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
• PubChem CID: 122316797
• Molecular Formula: C28H25FN8O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide
• SMILES: Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nn4C)cc3)nc(C)n2)c1
• InChI: InChI=1S/C28H25FN8O/c1-17-12-13-30-25(14-17)35-27-16-26(31-18(2)32-27)33-21-8-10-22(11-9-21)34-28(38)24-15-23(36-37(24)3)19-4-6-20(29)7-5-19/h4-16H,1-3H3,(H,34,38)(H2,30,31,32,33,35)
• InChIKey: MJVOMQQDKYXPIE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide (CID 122316797) is 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nn4C)cc3)nc(C)n2)c1.

What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide?

The InChIKey is MJVOMQQDKYXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-17-12-13-30-25(14-17)35-27-16-26(31-18(2)32-27)33-21-8-10-22(11-9-21)34-28(38)24-15-23(36-37(24)3)19-4-6-20(29)7-5-19/h4-16H,1-3H3,(H,34,38)(H2,30,31,32,33,35).

What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide?

3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 5.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-1-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122316797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).