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

C14H16ClF2N3O2S — CID 172554524

IUPAC4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(n1)CN([C@H]1[C@@H](O)CCCCC1(F)F)C2=O
InChIInChI=1S/C14H16ClF2N3O2S/c1-23-13-18-7-6-20(12(22)9(7)11(15)19-13)10-8(21)4-2-3-5-14(10,16)17/h8,10,21H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyBOPPATAWFLPZNF-WPRPVWTQSA-N
MW363.82 g/mol
LogP2.75
Rot. Bonds2

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

4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172554524) has the molecular formula C14H16ClF2N3O2S and a molecular weight of 363.82 g/mol. Its IUPAC name is 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID172554524
Molecular FormulaC14H16ClF2N3O2S
Molecular Weight363.82 g/mol
Exact Mass363.06
IUPAC Name4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc(Cl)c2c(n1)CN([C@H]1[C@@H](O)CCCCC1(F)F)C2=O
InChIInChI=1S/C14H16ClF2N3O2S/c1-23-13-18-7-6-20(12(22)9(7)11(15)19-13)10-8(21)4-2-3-5-14(10,16)17/h8,10,21H,2-6H2,1H3/t8-,10-/m0/s1
InChIKeyBOPPATAWFLPZNF-WPRPVWTQSA-N
XLogP2.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 172554524) is 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc(Cl)c2c(n1)CN([C@H]1[C@@H](O)CCCCC1(F)F)C2=O.
What is the InChIKey of 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is BOPPATAWFLPZNF-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H16ClF2N3O2S/c1-23-13-18-7-6-20(12(22)9(7)11(15)19-13)10-8(21)4-2-3-5-14(10,16)17/h8,10,21H,2-6H2,1H3/t8-,10-/m0/s1.
What are the key properties of 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 363.82 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172554524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).