5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

C24H25N5O — CID 159936038

About 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine

5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159936038) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 159936038
• Molecular Formula: C24H25N5O
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.21
• IUPAC Name: 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncncc23)n1
• InChI: InChI=1S/C24H25N5O/c1-14-15-4-6-16(7-5-15)18(14)9-17-10-21(22-3-2-8-30-22)29-24(28-17)20-12-26-23-19(20)11-25-13-27-23/h2-3,8,10-16,18H,4-7,9H2,1H3,(H,25,26,27)/t14-,15?,16?,18+/m1/s1
• InChIKey: JLPLRUKZJYNOTN-IDMDMSBLSA-N
• XLogP: 5.29
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 159936038) is 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is C[C@@H]1C2CCC(CC2)[C@H]1Cc1cc(-c2ccco2)nc(-c2c[nH]c3ncncc23)n1.

What is the InChIKey of 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is JLPLRUKZJYNOTN-IDMDMSBLSA-N. The full InChI is InChI=1S/C24H25N5O/c1-14-15-4-6-16(7-5-15)18(14)9-17-10-21(22-3-2-8-30-22)29-24(28-17)20-12-26-23-19(20)11-25-13-27-23/h2-3,8,10-16,18H,4-7,9H2,1H3,(H,25,26,27)/t14-,15?,16?,18+/m1/s1.

What are the key properties of 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine?

5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 399.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(furan-2-yl)-6-[[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrimidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159936038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).