[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane

C32H45N7O3S — CID 142145366

About [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane (PubChem CID 142145366) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane.

Molecular Properties

• Compound Name: [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
• PubChem CID: 142145366
• Molecular Formula: C32H45N7O3S
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.33
• IUPAC Name: [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
• SMILES: CC.CN(C)CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C30H39N7O3S.C2H6/c1-34(2)16-5-17-35-20-22-36(23-21-35)29(38)25-6-10-26(11-7-25)32-30-31-15-14-28(33-30)24-8-12-27(13-9-24)41(39,40)37-18-3-4-19-37;1-2/h6-15H,3-5,16-23H2,1-2H3,(H,31,32,33);1-2H3
• InChIKey: CKPRECQOBHVMOL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?

The IUPAC name of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane (CID 142145366) is [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane.

What is the SMILES notation for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?

The canonical SMILES for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane is CC.CN(C)CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)n3)cc2)CC1.

What is the InChIKey of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?

The InChIKey is CKPRECQOBHVMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S.C2H6/c1-34(2)16-5-17-35-20-22-36(23-21-35)29(38)25-6-10-26(11-7-25)32-30-31-15-14-28(33-30)24-8-12-27(13-9-24)41(39,40)37-18-3-4-19-37;1-2/h6-15H,3-5,16-23H2,1-2H3,(H,31,32,33);1-2H3.

What are the key properties of [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane?

[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane has a molecular weight of 607.83 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane is sourced from PubChem (CID 142145366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).