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

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

6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356234) has the molecular formula C24H17F3N8O and a molecular weight of 490.45 g/mol. Its IUPAC name is 6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name	6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID	137356234
Molecular Formula	C24H17F3N8O
Molecular Weight	490.45 g/mol
Exact Mass	490.15
IUPAC Name	6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILES	C#Cc1cnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1
InChI	InChI=1S/C24H17F3N8O/c1-3-13-9-30-20(31-10-13)15-5-6-16(15)21-32-22-19(23(36)33-21)17(8-28)34-35(22)12(2)14-4-7-18(29-11-14)24(25,26)27/h1,4,7,9-12,15-16H,5-6H2,2H3,(H,32,33,36)/t12?,15-,16-/m0/s1
InChIKey	XFDDEQWMKKNJEL-KZMQIFKDSA-N
XLogP	3.45
TPSA	126.03 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356234) is 6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

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

The canonical SMILES for 6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C#Cc1cnc([C@H]2CC[C@@H]2c2nc3c(c(C#N)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)nc1.

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

The InChIKey is XFDDEQWMKKNJEL-KZMQIFKDSA-N. The full InChI is InChI=1S/C24H17F3N8O/c1-3-13-9-30-20(31-10-13)15-5-6-16(15)21-32-22-19(23(36)33-21)17(8-28)34-35(22)12(2)14-4-7-18(29-11-14)24(25,26)27/h1,4,7,9-12,15-16H,5-6H2,2H3,(H,32,33,36)/t12?,15-,16-/m0/s1.

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

6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 490.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,2S)-2-(5-ethynylpyrimidin-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).