1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C19H26F2N6O — CID 126962070

IUPAC1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC([C@H]2CC[C@@H]2c2ncccn2)NC2C1CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-9,11-14,16-17,24-25H,2-7,10H2,(H,26,28)/t12-,13-,14?,16?,17?/m0/s1
InChIKeyJSQOSTJZLXSKBF-GDZLMRIBSA-N
MW392.45 g/mol
LogP1.36
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 126962070) has the molecular formula C19H26F2N6O and a molecular weight of 392.45 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID126962070
Molecular FormulaC19H26F2N6O
Molecular Weight392.45 g/mol
Exact Mass392.21
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1NC([C@H]2CC[C@@H]2c2ncccn2)NC2C1CNN2C1CCC(F)(F)CC1
InChIInChI=1S/C19H26F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-9,11-14,16-17,24-25H,2-7,10H2,(H,26,28)/t12-,13-,14?,16?,17?/m0/s1
InChIKeyJSQOSTJZLXSKBF-GDZLMRIBSA-N
XLogP1.36
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 126962070) is 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is O=C1NC([C@H]2CC[C@@H]2c2ncccn2)NC2C1CNN2C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JSQOSTJZLXSKBF-GDZLMRIBSA-N. The full InChI is InChI=1S/C19H26F2N6O/c20-19(21)6-4-11(5-7-19)27-17-14(10-24-27)18(28)26-16(25-17)13-3-2-12(13)15-22-8-1-9-23-15/h1,8-9,11-14,16-17,24-25H,2-7,10H2,(H,26,28)/t12-,13-,14?,16?,17?/m0/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 392.45 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(1S,2S)-2-pyrimidin-2-ylcyclobutyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 126962070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).