[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C29H31ClN6O2 — CID 58837239

About [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 58837239) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 58837239
• Molecular Formula: C29H31ClN6O2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.22
• IUPAC Name: [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
• SMILES: Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C29H31ClN6O2/c30-22-7-8-24-25(16-22)34-27(33-24)18-38-26-15-21(17-32-28(26)31)19-3-5-20(6-4-19)29(37)36-13-9-23(10-14-36)35-11-1-2-12-35/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)(H,33,34)
• InChIKey: USSGTKSLUXBRQR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 58837239) is [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCc1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

The InChIKey is USSGTKSLUXBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c30-22-7-8-24-25(16-22)34-27(33-24)18-38-26-15-21(17-32-28(26)31)19-3-5-20(6-4-19)29(37)36-13-9-23(10-14-36)35-11-1-2-12-35/h3-8,15-17,23H,1-2,9-14,18H2,(H2,31,32)(H,33,34).

What are the key properties of [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?

[4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 531.06 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(6-chloro-1H-benzimidazol-2-yl)methoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 58837239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).