N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C30H45F3N8O — CID 143578265

About N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 143578265) has the molecular formula C30H45F3N8O and a molecular weight of 590.74 g/mol. Its IUPAC name is N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 143578265
• Molecular Formula: C30H45F3N8O
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.37
• IUPAC Name: N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CNC(C)(C)CNCC1CCCC1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C30H45F3N8O/c1-29(2,34-3)19-35-17-21-7-6-8-25(21)38-26-24(30(31,32)33)18-36-28(39-26)37-22-11-9-20(10-12-22)27(42)41(5)23-13-15-40(4)16-14-23/h9-12,18,21,23,25,34-35H,6-8,13-17,19H2,1-5H3,(H2,36,37,38,39)
• InChIKey: XVONACFXNWSHFB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 97.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 143578265) is N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CNC(C)(C)CNCC1CCCC1Nc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is XVONACFXNWSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3N8O/c1-29(2,34-3)19-35-17-21-7-6-8-25(21)38-26-24(30(31,32)33)18-36-28(39-26)37-22-11-9-20(10-12-22)27(42)41(5)23-13-15-40(4)16-14-23/h9-12,18,21,23,25,34-35H,6-8,13-17,19H2,1-5H3,(H2,36,37,38,39).

What are the key properties of N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?

N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 590.74 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[4-[[2-[[[2-methyl-2-(methylamino)propyl]amino]methyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 143578265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).