4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C29H41F3N8O2 — CID 66730533

About 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 66730533) has the molecular formula C29H41F3N8O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 66730533
• Molecular Formula: C29H41F3N8O2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.33
• IUPAC Name: 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCN(C(=O)[C@H]1CC[C@@H](Nc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)C1)N(C)C
• InChI: InChI=1S/C29H41F3N8O2/c1-6-40(37(2)3)27(42)20-9-12-22(17-20)34-25-24(29(30,31)32)18-33-28(36-25)35-21-10-7-19(8-11-21)26(41)39(5)23-13-15-38(4)16-14-23/h7-8,10-11,18,20,22-23H,6,9,12-17H2,1-5H3,(H2,33,34,35,36)/t20-,22+/m0/s1
• InChIKey: HZHUDFWEJYZWID-RBBKRZOGSA-N
• XLogP: 4.31
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 66730533) is 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CCN(C(=O)[C@H]1CC[C@@H](Nc2nc(Nc3ccc(C(=O)N(C)C4CCN(C)CC4)cc3)ncc2C(F)(F)F)C1)N(C)C.

What is the InChIKey of 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is HZHUDFWEJYZWID-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H41F3N8O2/c1-6-40(37(2)3)27(42)20-9-12-22(17-20)34-25-24(29(30,31)32)18-33-28(36-25)35-21-10-7-19(8-11-21)26(41)39(5)23-13-15-38(4)16-14-23/h7-8,10-11,18,20,22-23H,6,9,12-17H2,1-5H3,(H2,33,34,35,36)/t20-,22+/m0/s1.

What are the key properties of 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?

4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 590.70 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R,3S)-3-[dimethylamino(ethyl)carbamoyl]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 66730533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).