4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C30H32N8 — CID 118413835

About 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413835) has the molecular formula C30H32N8 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413835
• Molecular Formula: C30H32N8
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.27
• IUPAC Name: 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccnc(N6CCCC6)c5)cc34)CC2)nc1-c1ccccc1
• InChI: InChI=1S/C30H32N8/c1-20-27(21-7-3-2-4-8-21)36-28(34-20)22-10-15-38(16-11-22)30-24-18-25(35-29(24)32-19-33-30)23-9-12-31-26(17-23)37-13-5-6-14-37/h2-4,7-9,12,17-19,22H,5-6,10-11,13-16H2,1H3,(H,34,36)(H,32,33,35)
• InChIKey: KKMMFKAXSUUYPF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413835) is 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccnc(N6CCCC6)c5)cc34)CC2)nc1-c1ccccc1.

What is the InChIKey of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is KKMMFKAXSUUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8/c1-20-27(21-7-3-2-4-8-21)36-28(34-20)22-10-15-38(16-11-22)30-24-18-25(35-29(24)32-19-33-30)23-9-12-31-26(17-23)37-13-5-6-14-37/h2-4,7-9,12,17-19,22H,5-6,10-11,13-16H2,1H3,(H,34,36)(H,32,33,35).

What are the key properties of 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?

4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 504.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-pyrrolidin-1-yl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).