4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

C24H32F3N7O5S — CID 58450828

About 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide

4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 58450828) has the molecular formula C24H32F3N7O5S and a molecular weight of 587.63 g/mol. Its IUPAC name is 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 58450828
• Molecular Formula: C24H32F3N7O5S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
• SMILES: COc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(C)(=O)=O)n1
• InChI: InChI=1S/C24H32F3N7O5S/c1-33-9-11-34(12-10-33)31-21(35)15-7-8-17(20(13-15)38-2)29-23-28-14-16(24(25,26)27)22(30-23)39-19-6-4-5-18(19)32-40(3,36)37/h7-8,13-14,18-19,32H,4-6,9-12H2,1-3H3,(H,31,35)(H,28,29,30)/t18-,19-/m1/s1
• InChIKey: NSGALUDWIWMRAR-RTBURBONSA-N
• XLogP: 1.99
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide (CID 58450828) is 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is COc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(C)(=O)=O)n1.

What is the InChIKey of 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is NSGALUDWIWMRAR-RTBURBONSA-N. The full InChI is InChI=1S/C24H32F3N7O5S/c1-33-9-11-34(12-10-33)31-21(35)15-7-8-17(20(13-15)38-2)29-23-28-14-16(24(25,26)27)22(30-23)39-19-6-4-5-18(19)32-40(3,36)37/h7-8,13-14,18-19,32H,4-6,9-12H2,1-3H3,(H,31,35)(H,28,29,30)/t18-,19-/m1/s1.

What are the key properties of 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide?

4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 587.63 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 58450828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).