[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone

C26H30N6OS — CID 131996339

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone (PubChem CID 131996339) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone
• PubChem CID: 131996339
• Molecular Formula: C26H30N6OS
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.22
• IUPAC Name: [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone
• SMILES: Cc1ccc2scc(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)c(C)cn4n3)c2c1
• InChI: InChI=1S/C26H30N6OS/c1-16-6-7-23-19(11-16)20(15-34-23)26(33)31-9-4-3-5-22(31)21-12-24-28-25(17(2)13-32(24)29-21)30-10-8-18(27)14-30/h6-7,11-13,15,18,22H,3-5,8-10,14,27H2,1-2H3/t18-,22-/m0/s1
• InChIKey: XIFWXSRTRZPEQY-AVRDEDQJSA-N
• XLogP: 4.47
• TPSA: 79.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone?

The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone (CID 131996339) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone.

What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone?

The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone is Cc1ccc2scc(C(=O)N3CCCC[C@H]3c3cc4nc(N5CC[C@H](N)C5)c(C)cn4n3)c2c1.

What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone?

The InChIKey is XIFWXSRTRZPEQY-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-16-6-7-23-19(11-16)20(15-34-23)26(33)31-9-4-3-5-22(31)21-12-24-28-25(17(2)13-32(24)29-21)30-10-8-18(27)14-30/h6-7,11-13,15,18,22H,3-5,8-10,14,27H2,1-2H3/t18-,22-/m0/s1.

What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone?

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone has a molecular weight of 474.63 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-methyl-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 131996339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).