N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide

C31H37ClN6O2 — CID 59790128

About N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide

N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide (PubChem CID 59790128) has the molecular formula C31H37ClN6O2 and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
• PubChem CID: 59790128
• Molecular Formula: C31H37ClN6O2
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
• SMILES: CC(C)c1cc(Nc2nc3cc(Oc4ccnc(NC(=O)CCC5CCN(C)CC5)c4)ccc3n2C)ccc1Cl
• InChI: InChI=1S/C31H37ClN6O2/c1-20(2)25-17-22(6-8-26(25)32)34-31-35-27-18-23(7-9-28(27)38(31)4)40-24-11-14-33-29(19-24)36-30(39)10-5-21-12-15-37(3)16-13-21/h6-9,11,14,17-21H,5,10,12-13,15-16H2,1-4H3,(H,34,35)(H,33,36,39)
• InChIKey: AJGHHBZSVXKIOE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide?

The IUPAC name of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide (CID 59790128) is N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide.

What is the SMILES notation for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide?

The canonical SMILES for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide is CC(C)c1cc(Nc2nc3cc(Oc4ccnc(NC(=O)CCC5CCN(C)CC5)c4)ccc3n2C)ccc1Cl.

What is the InChIKey of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide?

The InChIKey is AJGHHBZSVXKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O2/c1-20(2)25-17-22(6-8-26(25)32)34-31-35-27-18-23(7-9-28(27)38(31)4)40-24-11-14-33-29(19-24)36-30(39)10-5-21-12-15-37(3)16-13-21/h6-9,11,14,17-21H,5,10,12-13,15-16H2,1-4H3,(H,34,35)(H,33,36,39).

What are the key properties of N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide?

N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 561.13 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-chloro-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 59790128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).