1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one

C32H36N8O4S — CID 178147861

About 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one

1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 178147861) has the molecular formula C32H36N8O4S and a molecular weight of 628.76 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178147861
• Molecular Formula: C32H36N8O4S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.26
• IUPAC Name: 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(S(=O)(=O)N2CC[C@](OC)(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C6CC6)cc54)cn3)C2)CC1
• InChI: InChI=1S/C32H36N8O4S/c1-3-29(41)37-15-17-38(18-16-37)45(42,43)39-14-12-32(21-39,44-2)28-11-9-24(20-35-28)40-27-19-23(22-6-7-22)8-10-26(27)36-31(40)25-5-4-13-34-30(25)33/h3-5,8-11,13,19-20,22H,1,6-7,12,14-18,21H2,2H3,(H2,33,34)/t32-/m1/s1
• InChIKey: LNJVAMAKXPYSDB-JGCGQSQUSA-N
• XLogP: 3.06
• TPSA: 139.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 178147861) is 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(S(=O)(=O)N2CC[C@](OC)(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C6CC6)cc54)cn3)C2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is LNJVAMAKXPYSDB-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H36N8O4S/c1-3-29(41)37-15-17-38(18-16-37)45(42,43)39-14-12-32(21-39,44-2)28-11-9-24(20-35-28)40-27-19-23(22-6-7-22)8-10-26(27)36-31(40)25-5-4-13-34-30(25)33/h3-5,8-11,13,19-20,22H,1,6-7,12,14-18,21H2,2H3,(H2,33,34)/t32-/m1/s1.

What are the key properties of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one?

1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 628.76 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidin-1-yl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).