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

C22H18F2N8O — CID 137356799

IUPAC1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ncccn3)nc21
InChIInChI=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-/m1/s1
InChIKeyXSPADNFKOXOWIQ-MRVWCRGKSA-N
MW448.44 g/mol
LogP3.38
Rot. Bonds5

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

1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 137356799) has the molecular formula C22H18F2N8O and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID137356799
Molecular FormulaC22H18F2N8O
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESC[C@H](c1ccc(C(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3c3ncccn3)nc21
InChIInChI=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-/m1/s1
InChIKeyXSPADNFKOXOWIQ-MRVWCRGKSA-N
XLogP3.38
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 137356799) is 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is C[C@H](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-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is XSPADNFKOXOWIQ-MRVWCRGKSA-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-/m1/s1.
What are the key properties of 1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
1-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-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-[(1R)-1-[6-(difluoromethyl)-3-pyridinyl]ethyl]-4-oxo-6-[(1R,2R)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 137356799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).