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

C15H20F2N4O2S — CID 172554516

IUPAC6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc(SC)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2
InChIInChI=1S/C15H20F2N4O2S/c1-18-12-10-8(19-14(20-12)24-2)7-21(13(10)23)11-9(22)5-3-4-6-15(11,16)17/h9,11,22H,3-7H2,1-2H3,(H,18,19,20)/t9-,11-/m0/s1
InChIKeyORUUBSQJRWQZPS-ONGXEEELSA-N
MW358.41 g/mol
LogP2.13
Rot. Bonds3

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

6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 172554516) has the molecular formula C15H20F2N4O2S and a molecular weight of 358.41 g/mol. Its IUPAC name is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID172554516
Molecular FormulaC15H20F2N4O2S
Molecular Weight358.41 g/mol
Exact Mass358.13
IUPAC Name6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCNc1nc(SC)nc2c1C(=O)N([C@H]1[C@@H](O)CCCCC1(F)F)C2
InChIInChI=1S/C15H20F2N4O2S/c1-18-12-10-8(19-14(20-12)24-2)7-21(13(10)23)11-9(22)5-3-4-6-15(11,16)17/h9,11,22H,3-7H2,1-2H3,(H,18,19,20)/t9-,11-/m0/s1
InChIKeyORUUBSQJRWQZPS-ONGXEEELSA-N
XLogP2.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 172554516) is 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CNc1nc(SC)nc2c1C(=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]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ORUUBSQJRWQZPS-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20F2N4O2S/c1-18-12-10-8(19-14(20-12)24-2)7-21(13(10)23)11-9(22)5-3-4-6-15(11,16)17/h9,11,22H,3-7H2,1-2H3,(H,18,19,20)/t9-,11-/m0/s1.
What are the key properties of 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 358.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 172554516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).