1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C34H38N8O3 — CID 178147886

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

1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 178147886) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178147886
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)N2CC[C@](OC)(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C6CC6)cc54)cn3)C2)C[C@H]1C
• InChI: InChI=1S/C34H38N8O3/c1-4-30(43)41-17-16-39(20-22(41)2)33(44)40-15-13-34(21-40,45-3)29-12-10-25(19-37-29)42-28-18-24(23-7-8-23)9-11-27(28)38-32(42)26-6-5-14-36-31(26)35/h4-6,9-12,14,18-19,22-23H,1,7-8,13,15-17,20-21H2,2-3H3,(H2,35,36)/t22-,34-/m1/s1
• InChIKey: UFYAPHSFWHUAOG-GMWXTNTRSA-N
• XLogP: 4.33
• TPSA: 122.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 178147886) is 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

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

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

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

The InChIKey is UFYAPHSFWHUAOG-GMWXTNTRSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-4-30(43)41-17-16-39(20-22(41)2)33(44)40-15-13-34(21-40,45-3)29-12-10-25(19-37-29)42-28-18-24(23-7-8-23)9-11-27(28)38-32(42)26-6-5-14-36-31(26)35/h4-6,9-12,14,18-19,22-23H,1,7-8,13,15-17,20-21H2,2-3H3,(H2,35,36)/t22-,34-/m1/s1.

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

1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 606.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-6-cyclopropylbenzimidazol-1-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).