1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C22H18F2N8O — CID 137356911

About 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile

1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356911) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• PubChem CID: 137356911
• Molecular Formula: C22H18F2N8O
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
• SMILES: CC(c1ccc(C(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncccn3)nc21
• InChI: InChI=1S/C22H18F2N8O/c1-11(12-3-6-15(18(23)24)28-10-12)32-21-17(16(9-25)31-32)22(33)30-20(29-21)14-5-4-13(14)19-26-7-2-8-27-19/h2-3,6-8,10-11,13-14,18H,4-5H2,1H3,(H,29,30,33)/t11?,13-,14-/m0/s1
• InChIKey: XSPADNFKOXOWIQ-VNXPTHQBSA-N
• XLogP: 3.38
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The IUPAC name of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356911) is 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CC(c1ccc(C(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@H]3CC[C@@H]3c3ncccn3)nc21.

What is the InChIKey of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

The InChIKey is XSPADNFKOXOWIQ-VNXPTHQBSA-N. The full InChI is InChI=1S/C22H18F2N8O/c1-11(12-3-6-15(18(23)24)28-10-12)32-21-17(16(9-25)31-32)22(33)30-20(29-21)14-5-4-13(14)19-26-7-2-8-27-19/h2-3,6-8,10-11,13-14,18H,4-5H2,1H3,(H,29,30,33)/t11?,13-,14-/m0/s1.

What are the key properties of 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?

1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 448.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).