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

C29H31N7O3 — CID 118413861

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

4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413861) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118413861
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)c(OC)c6)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C29H31N7O3/c1-17-26(20-5-6-23(37-2)24(13-20)38-3)35-27(33-17)18-8-11-36(12-9-18)29-21-15-22(34-28(21)31-16-32-29)19-7-10-30-25(14-19)39-4/h5-7,10,13-16,18H,8-9,11-12H2,1-4H3,(H,33,35)(H,31,32,34)
• InChIKey: AEVAYYKSZNGJHO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 114.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413861) is 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)c(OC)c6)c(C)[nH]5)CC4)ncnc3[nH]2)ccn1.

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

The InChIKey is AEVAYYKSZNGJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-17-26(20-5-6-23(37-2)24(13-20)38-3)35-27(33-17)18-8-11-36(12-9-18)29-21-15-22(34-28(21)31-16-32-29)19-7-10-30-25(14-19)39-4/h5-7,10,13-16,18H,8-9,11-12H2,1-4H3,(H,33,35)(H,31,32,34).

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

4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 525.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).