5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide

C32H44ClN7O4S — CID 87402974

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide (PubChem CID 87402974) has the molecular formula C32H44ClN7O4S and a molecular weight of 658.27 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide
• PubChem CID: 87402974
• Molecular Formula: C32H44ClN7O4S
• Molecular Weight: 658.27 g/mol
• Exact Mass: 657.29
• IUPAC Name: 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide
• SMILES: Cc1c(CCCN2CCN(C)CC2)c(C(N)=O)cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1OC(C)C
• InChI: InChI=1S/C32H44ClN7O4S/c1-20(2)44-29-22(5)23(10-9-13-40-16-14-39(6)15-17-40)24(30(34)41)18-27(29)37-32-35-19-25(33)31(38-32)36-26-11-7-8-12-28(26)45(42,43)21(3)4/h7-8,11-12,18-21H,9-10,13-17H2,1-6H3,(H2,34,41)(H2,35,36,37,38)
• InChIKey: CCJJUPWPROSKSF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.27
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide?

The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide (CID 87402974) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide?

The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide is Cc1c(CCCN2CCN(C)CC2)c(C(N)=O)cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1OC(C)C.

What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide?

The InChIKey is CCJJUPWPROSKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN7O4S/c1-20(2)44-29-22(5)23(10-9-13-40-16-14-39(6)15-17-40)24(30(34)41)18-27(29)37-32-35-19-25(33)31(38-32)36-26-11-7-8-12-28(26)45(42,43)21(3)4/h7-8,11-12,18-21H,9-10,13-17H2,1-6H3,(H2,34,41)(H2,35,36,37,38).

What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide?

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide has a molecular weight of 658.27 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-2-[3-(4-methylpiperazin-1-yl)propyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87402974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).