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

C26H25FN8O2 — CID 71290263

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

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 71290263) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 71290263
• Molecular Formula: C26H25FN8O2
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(NC[C@H]3CNC(=O)C3)c21
• InChI: InChI=1S/C26H25FN8O2/c1-26(2)19-21(30-12-14-10-18(36)29-11-14)31-23(32-22(19)33-25(26)37)20-16-7-5-9-28-24(16)35(34-20)13-15-6-3-4-8-17(15)27/h3-9,14H,10-13H2,1-2H3,(H,29,36)(H2,30,31,32,33,37)/t14-/m1/s1
• InChIKey: BENAZLKTSOKGSD-CQSZACIVSA-N
• XLogP: 2.85
• TPSA: 126.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 71290263) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(NC[C@H]3CNC(=O)C3)c21.

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

The InChIKey is BENAZLKTSOKGSD-CQSZACIVSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-26(2)19-21(30-12-14-10-18(36)29-11-14)31-23(32-22(19)33-25(26)37)20-16-7-5-9-28-24(16)35(34-20)13-15-6-3-4-8-17(15)27/h3-9,14H,10-13H2,1-2H3,(H,29,36)(H2,30,31,32,33,37)/t14-/m1/s1.

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

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 500.54 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 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-[[(3S)-5-oxopyrrolidin-3-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 71290263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).