1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H21F2N5O — CID 137100342

IUPAC1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC[C@H]2c2ccccn2)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)/t13-,14?/m1/s1
InChIKeyFYIFPWUJTMGYMG-KWCCSABGSA-N
MW385.42 g/mol
LogP3.93
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137100342) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137100342
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC[C@H]2c2ccccn2)nc2c1cnn2C1CCC(F)(F)CC1
InChIInChI=1S/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)/t13-,14?/m1/s1
InChIKeyFYIFPWUJTMGYMG-KWCCSABGSA-N
XLogP3.93
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137100342) is 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(C2CC[C@H]2c2ccccn2)nc2c1cnn2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FYIFPWUJTMGYMG-KWCCSABGSA-N. The full InChI is InChI=1S/C20H21F2N5O/c21-20(22)8-6-12(7-9-20)27-18-15(11-24-27)19(28)26-17(25-18)14-5-4-13(14)16-3-1-2-10-23-16/h1-3,10-14H,4-9H2,(H,25,26,28)/t13-,14?/m1/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 385.42 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-pyridin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137100342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).