cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate

C32H26FN7O4 — CID 140660975

About cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate

cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate (PubChem CID 140660975) has the molecular formula C32H26FN7O4 and a molecular weight of 591.60 g/mol. Its IUPAC name is cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate
• PubChem CID: 140660975
• Molecular Formula: C32H26FN7O4
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.20
• IUPAC Name: cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate
• SMILES: COc1ccc(CN2C(=O)C(C)(C)c3c(CC(=O)OC#N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)cc1
• InChI: InChI=1S/C32H26FN7O4/c1-32(2)26-24(15-25(41)44-18-34)36-28(37-30(26)39(31(32)42)16-19-10-12-21(43-3)13-11-19)27-22-8-6-14-35-29(22)40(38-27)17-20-7-4-5-9-23(20)33/h4-14H,15-17H2,1-3H3
• InChIKey: QDNBXHHPDIUJOG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 136.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate?

The IUPAC name of cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate (CID 140660975) is cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate.

What is the SMILES notation for cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate?

The canonical SMILES for cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate is COc1ccc(CN2C(=O)C(C)(C)c3c(CC(=O)OC#N)nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc32)cc1.

What is the InChIKey of cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate?

The InChIKey is QDNBXHHPDIUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN7O4/c1-32(2)26-24(15-25(41)44-18-34)36-28(37-30(26)39(31(32)42)16-19-10-12-21(43-3)13-11-19)27-22-8-6-14-35-29(22)40(38-27)17-20-7-4-5-9-23(20)33/h4-14H,15-17H2,1-3H3.

What are the key properties of cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate?

cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate has a molecular weight of 591.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate is sourced from PubChem (CID 140660975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).