4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C13H14ClF2N3OS — CID 169150069

IUPAC4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(n1)CN([C@H]1CCCCC1(F)F)C2=O
InChIInChI=1S/C13H14ClF2N3OS/c1-21-12-17-7-6-19(11(20)9(7)10(14)18-12)8-4-2-3-5-13(8,15)16/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyOYRKTTCLTQVAKZ-QMMMGPOBSA-N
MW333.79 g/mol
LogP3.39
Rot. Bonds2

About 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169150069) has the molecular formula C13H14ClF2N3OS and a molecular weight of 333.79 g/mol. Its IUPAC name is 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169150069
Molecular FormulaC13H14ClF2N3OS
Molecular Weight333.79 g/mol
Exact Mass333.05
IUPAC Name4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(n1)CN([C@H]1CCCCC1(F)F)C2=O
InChIInChI=1S/C13H14ClF2N3OS/c1-21-12-17-7-6-19(11(20)9(7)10(14)18-12)8-4-2-3-5-13(8,15)16/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyOYRKTTCLTQVAKZ-QMMMGPOBSA-N
XLogP3.39
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169150069) is 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc(Cl)c2c(n1)CN([C@H]1CCCCC1(F)F)C2=O.
What is the InChIKey of 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is OYRKTTCLTQVAKZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClF2N3OS/c1-21-12-17-7-6-19(11(20)9(7)10(14)18-12)8-4-2-3-5-13(8,15)16/h8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 333.79 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1S)-2,2-difluorocyclohexyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169150069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).