5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine

C25H33ClN8O3S — CID 139420417

About 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine

5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 139420417) has the molecular formula C25H33ClN8O3S and a molecular weight of 561.11 g/mol. Its IUPAC name is 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 139420417
• Molecular Formula: C25H33ClN8O3S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.21
• IUPAC Name: 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CCC(N)C1
• InChI: InChI=1S/C25H33ClN8O3S/c1-16-14-34-23(28-24(16)32-11-9-18(27)15-32)13-21(29-34)22-6-4-5-10-33(22)25(35)19-12-17(26)7-8-20(19)30-38(36,37)31(2)3/h7-8,12-14,18,22,30H,4-6,9-11,15,27H2,1-3H3/t18?,22-/m0/s1
• InChIKey: QKUGPUXYMBMJJM-YSYXNDDBSA-N
• XLogP: 2.81
• TPSA: 129.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine (CID 139420417) is 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(=O)(=O)N(C)C)cc2nc1N1CCC(N)C1.

What is the InChIKey of 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

The InChIKey is QKUGPUXYMBMJJM-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H33ClN8O3S/c1-16-14-34-23(28-24(16)32-11-9-18(27)15-32)13-21(29-34)22-6-4-5-10-33(22)25(35)19-12-17(26)7-8-20(19)30-38(36,37)31(2)3/h7-8,12-14,18,22,30H,4-6,9-11,15,27H2,1-3H3/t18?,22-/m0/s1.

What are the key properties of 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine?

5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 561.11 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 139420417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).