5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide

C21H27N9O2S2 — CID 70995750

About 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide

5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide (PubChem CID 70995750) has the molecular formula C21H27N9O2S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide
• PubChem CID: 70995750
• Molecular Formula: C21H27N9O2S2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.17
• IUPAC Name: 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide
• SMILES: Cc1cc(Nc2cc(N3CCCC3N)nc3c(-c4cnn(C)c4)cnn23)sc1S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H27N9O2S2/c1-13-8-19(33-21(13)34(31,32)27(2)3)25-18-9-17(29-7-5-6-16(29)22)26-20-15(11-24-30(18)20)14-10-23-28(4)12-14/h8-12,16,25H,5-7,22H2,1-4H3
• InChIKey: MMCZJSNGBGCVQY-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 126.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide?

The IUPAC name of 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide (CID 70995750) is 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide.

What is the SMILES notation for 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide?

The canonical SMILES for 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide is Cc1cc(Nc2cc(N3CCCC3N)nc3c(-c4cnn(C)c4)cnn23)sc1S(=O)(=O)N(C)C.

What is the InChIKey of 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide?

The InChIKey is MMCZJSNGBGCVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O2S2/c1-13-8-19(33-21(13)34(31,32)27(2)3)25-18-9-17(29-7-5-6-16(29)22)26-20-15(11-24-30(18)20)14-10-23-28(4)12-14/h8-12,16,25H,5-7,22H2,1-4H3.

What are the key properties of 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide?

5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide has a molecular weight of 501.64 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-aminopyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N,3-trimethylthiophene-2-sulfonamide is sourced from PubChem (CID 70995750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).