(5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C31H39N7O2S — CID 164554431

About (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

(5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 164554431) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 164554431
• Molecular Formula: C31H39N7O2S
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.29
• IUPAC Name: (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC(N)CCC2C)cc2nc(-c3cc4ccc(N(SC)C5CC5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H39N7O2S/c1-18-5-9-22(32)17-36(18)31(39)21-13-24-28(26(15-21)40-3)35(2)30(33-24)25-14-20-8-12-27(38(41-4)23-10-11-23)34-29(20)37(25)16-19-6-7-19/h8,12-15,18-19,22-23H,5-7,9-11,16-17,32H2,1-4H3
• InChIKey: LTWNXQRRHYIMBS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 94.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 164554431) is (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC(N)CCC2C)cc2nc(-c3cc4ccc(N(SC)C5CC5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is LTWNXQRRHYIMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2S/c1-18-5-9-22(32)17-36(18)31(39)21-13-24-28(26(15-21)40-3)35(2)30(33-24)25-14-20-8-12-27(38(41-4)23-10-11-23)34-29(20)37(25)16-19-6-7-19/h8,12-15,18-19,22-23H,5-7,9-11,16-17,32H2,1-4H3.

What are the key properties of (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

(5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 573.77 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-amino-2-methylpiperidin-1-yl)-[2-[1-(cyclopropylmethyl)-6-[cyclopropyl(methylsulfanyl)amino]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 164554431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).