1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C24H21FN8O — CID 137356954

About 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356954) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356954
• Molecular Formula: C24H21FN8O
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.18
• IUPAC Name: 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: C[C@H](c1ccc(C2CC2)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncc(F)cn3)nc21
• InChI: InChI=1S/C24H21FN8O/c1-12(14-4-7-18(27-9-14)13-2-3-13)33-23-20(19(8-26)32-33)24(34)31-22(30-23)17-6-5-16(17)21-28-10-15(25)11-29-21/h4,7,9-13,16-17H,2-3,5-6H2,1H3,(H,30,31,34)/t12-,16+,17+/m1/s1
• InChIKey: DFKCKCZESWJKRM-DQYPLSBCSA-N
• XLogP: 3.46
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356954) is 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@H](c1ccc(C2CC2)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncc(F)cn3)nc21.

What is the InChIKey of 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The InChIKey is DFKCKCZESWJKRM-DQYPLSBCSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-12(14-4-7-18(27-9-14)13-2-3-13)33-23-20(19(8-26)32-33)24(34)31-22(30-23)17-6-5-16(17)21-28-10-15(25)11-29-21/h4,7,9-13,16-17H,2-3,5-6H2,1H3,(H,30,31,34)/t12-,16+,17+/m1/s1.

What are the key properties of 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 456.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)ethyl]-6-[(1S,2S)-2-(5-fluoropyrimidin-2-yl)cyclobutyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).