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

C17H19F2N5O2S — CID 170121755

IUPAC6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(-n3cccn3)n1)C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2
InChIInChI=1S/C17H19F2N5O2S/c1-27-16-21-10-9-23(13-11(25)5-2-3-6-17(13,18)19)15(26)12(10)14(22-16)24-8-4-7-20-24/h4,7-8,11,13,25H,2-3,5-6,9H2,1H3/t11-,13-/m0/s1
InChIKeyWXDPGGPWAWNYMI-AAEUAGOBSA-N
MW395.44 g/mol
LogP2.28
Rot. Bonds3

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

6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 170121755) has the molecular formula C17H19F2N5O2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID170121755
Molecular FormulaC17H19F2N5O2S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(-n3cccn3)n1)C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2
InChIInChI=1S/C17H19F2N5O2S/c1-27-16-21-10-9-23(13-11(25)5-2-3-6-17(13,18)19)15(26)12(10)14(22-16)24-8-4-7-20-24/h4,7-8,11,13,25H,2-3,5-6,9H2,1H3/t11-,13-/m0/s1
InChIKeyWXDPGGPWAWNYMI-AAEUAGOBSA-N
XLogP2.28
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 170121755) is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1nc2c(c(-n3cccn3)n1)C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2.
What is the InChIKey of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is WXDPGGPWAWNYMI-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H19F2N5O2S/c1-27-16-21-10-9-23(13-11(25)5-2-3-6-17(13,18)19)15(26)12(10)14(22-16)24-8-4-7-20-24/h4,7-8,11,13,25H,2-3,5-6,9H2,1H3/t11-,13-/m0/s1.
What are the key properties of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 395.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-2-methylsulfanyl-4-pyrazol-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 170121755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).