1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine

C31H33N7O2 — CID 59034552

About 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine

1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine (PubChem CID 59034552) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine
• PubChem CID: 59034552
• Molecular Formula: C31H33N7O2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.27
• IUPAC Name: 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine
• SMILES: Cc1cc(Nc2nccc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OCCN2CCOCC2)c1C
• InChI: InChI=1S/C31H33N7O2/c1-22-20-25(21-28(23(22)2)40-19-16-37-14-17-39-18-15-37)33-30-32-13-12-29(36-30)38-27-11-7-6-10-26(27)35-31(38)34-24-8-4-3-5-9-24/h3-13,20-21H,14-19H2,1-2H3,(H,34,35)(H,32,33,36)
• InChIKey: ZENBQJXYAMZTFZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine?

The IUPAC name of 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine (CID 59034552) is 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine.

What is the SMILES notation for 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine?

The canonical SMILES for 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine is Cc1cc(Nc2nccc(-n3c(Nc4ccccc4)nc4ccccc43)n2)cc(OCCN2CCOCC2)c1C.

What is the InChIKey of 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine?

The InChIKey is ZENBQJXYAMZTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-22-20-25(21-28(23(22)2)40-19-16-37-14-17-39-18-15-37)33-30-32-13-12-29(36-30)38-27-11-7-6-10-26(27)35-31(38)34-24-8-4-3-5-9-24/h3-13,20-21H,14-19H2,1-2H3,(H,34,35)(H,32,33,36).

What are the key properties of 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine?

1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine has a molecular weight of 535.65 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3,4-dimethyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]-N-phenylbenzimidazol-2-amine is sourced from PubChem (CID 59034552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).