3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

C29H33F2N9O — CID 25056250

About 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide

3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (PubChem CID 25056250) has the molecular formula C29H33F2N9O and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
• PubChem CID: 25056250
• Molecular Formula: C29H33F2N9O
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.28
• IUPAC Name: 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
• SMILES: Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
• InChI: InChI=1S/C29H33F2N9O/c1-19-8-9-23(34-28(41)21-6-5-7-22(15-21)29(3,30)31)16-24(19)35-27-14-20(2)36-40(27)26-17-25(32-18-33-26)37-39-12-10-38(4)11-13-39/h5-9,14-18,35H,10-13H2,1-4H3,(H,34,41)(H,32,33,37)
• InChIKey: QEHUYSOSPNUFSG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide (CID 25056250) is 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide.

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

The canonical SMILES for 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.

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

The InChIKey is QEHUYSOSPNUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O/c1-19-8-9-23(34-28(41)21-6-5-7-22(15-21)29(3,30)31)16-24(19)35-27-14-20(2)36-40(27)26-17-25(32-18-33-26)37-39-12-10-38(4)11-13-39/h5-9,14-18,35H,10-13H2,1-4H3,(H,34,41)(H,32,33,37).

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

3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide has a molecular weight of 561.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-difluoroethyl)-N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 25056250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).