2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide

C29H35FN10O — CID 59173474

About 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide

2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide (PubChem CID 59173474) has the molecular formula C29H35FN10O and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
• PubChem CID: 59173474
• Molecular Formula: C29H35FN10O
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.30
• IUPAC Name: 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(Nc2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C29H35FN10O/c1-19-6-7-22(34-28(41)21-8-9-31-24(15-21)29(3,4)30)16-23(19)35-27-14-20(2)36-40(27)26-17-25(32-18-33-26)37-39-12-10-38(5)11-13-39/h6-9,14-18,35H,10-13H2,1-5H3,(H,34,41)(H,32,33,37)
• InChIKey: MDWYYIJMWMWKSA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 116.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide (CID 59173474) is 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide is Cc1cc(Nc2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.

What is the InChIKey of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

The InChIKey is MDWYYIJMWMWKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN10O/c1-19-6-7-22(34-28(41)21-8-9-31-24(15-21)29(3,4)30)16-23(19)35-27-14-20(2)36-40(27)26-17-25(32-18-33-26)37-39-12-10-38(5)11-13-39/h6-9,14-18,35H,10-13H2,1-5H3,(H,34,41)(H,32,33,37).

What are the key properties of 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide?

2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 59173474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).