2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C28H29FN8O — CID 71285599

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71285599) has the molecular formula C28H29FN8O and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 71285599
• Molecular Formula: C28H29FN8O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CC(N4CCCC4)C3)c21
• InChI: InChI=1S/C28H29FN8O/c1-28(2)21-23(33-27(28)38)31-24(32-26(21)36-15-18(16-36)35-12-5-6-13-35)22-19-9-7-11-30-25(19)37(34-22)14-17-8-3-4-10-20(17)29/h3-4,7-11,18H,5-6,12-16H2,1-2H3,(H,31,32,33,38)
• InChIKey: BQUPJKSXWKBJKB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71285599) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N3CC(N4CCCC4)C3)c21.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is BQUPJKSXWKBJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O/c1-28(2)21-23(33-27(28)38)31-24(32-26(21)36-15-18(16-36)35-12-5-6-13-35)22-19-9-7-11-30-25(19)37(34-22)14-17-8-3-4-10-20(17)29/h3-4,7-11,18H,5-6,12-16H2,1-2H3,(H,31,32,33,38).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 512.59 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(3-pyrrolidin-1-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71285599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).