1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H24F2N6OS — CID 137100399

IUPAC1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc([C@@H]2CCC2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)cs1
InChIInChI=1S/C20H24F2N6OS/c1-27(2)19-24-15(10-30-19)12-3-4-13(12)16-25-17-14(18(29)26-16)9-23-28(17)11-5-7-20(21,22)8-6-11/h9-13H,3-8H2,1-2H3,(H,25,26,29)/t12-,13?/m1/s1
InChIKeyICJMGUDIHNRWGT-PZORYLMUSA-N
MW434.52 g/mol
LogP4.05
Rot. Bonds4

About 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137100399) has the molecular formula C20H24F2N6OS and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137100399
Molecular FormulaC20H24F2N6OS
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCN(C)c1nc([C@@H]2CCC2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)cs1
InChIInChI=1S/C20H24F2N6OS/c1-27(2)19-24-15(10-30-19)12-3-4-13(12)16-25-17-14(18(29)26-16)9-23-28(17)11-5-7-20(21,22)8-6-11/h9-13H,3-8H2,1-2H3,(H,25,26,29)/t12-,13?/m1/s1
InChIKeyICJMGUDIHNRWGT-PZORYLMUSA-N
XLogP4.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137100399) is 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CN(C)c1nc([C@@H]2CCC2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)cs1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ICJMGUDIHNRWGT-PZORYLMUSA-N. The full InChI is InChI=1S/C20H24F2N6OS/c1-27(2)19-24-15(10-30-19)12-3-4-13(12)16-25-17-14(18(29)26-16)9-23-28(17)11-5-7-20(21,22)8-6-11/h9-13H,3-8H2,1-2H3,(H,25,26,29)/t12-,13?/m1/s1.
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 434.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-[(2R)-2-[2-(dimethylamino)-1,3-thiazol-4-yl]cyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137100399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).