2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane

C18H30F2N4O2 — CID 169150050

IUPAC2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
SMILESCC.CC.Cc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H18F2N4O2.2C2H6/c1-7-10-8(19-13(17)18-7)6-20(12(10)22)11-9(21)4-2-3-5-14(11,15)16;2*1-2/h9,11,21H,2-6H2,1H3,(H2,17,18,19);2*1-2H3
InChIKeyKHSCCGLYDYODFC-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.31
Rot. Bonds1

About 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane

2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane (PubChem CID 169150050) has the molecular formula C18H30F2N4O2 and a molecular weight of 372.46 g/mol. Its IUPAC name is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane.

Molecular Properties

Compound Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
PubChem CID169150050
Molecular FormulaC18H30F2N4O2
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
SMILESCC.CC.Cc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H18F2N4O2.2C2H6/c1-7-10-8(19-13(17)18-7)6-20(12(10)22)11-9(21)4-2-3-5-14(11,15)16;2*1-2/h9,11,21H,2-6H2,1H3,(H2,17,18,19);2*1-2H3
InChIKeyKHSCCGLYDYODFC-UHFFFAOYSA-N
XLogP3.31
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150047
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150051
4-[[(Z)-3-aminoprop-2-enylidene]amino]-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150056
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150092
2-amino-6-methyl-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
CID 169260264
2-amino-6-[(7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 170121468
6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 172554516
4-(3-aminoprop-2-enylideneamino)-6-(2,2-difluoro-7-hydroxycycloheptyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 174101722
2-amino-6-[(1S,7S)-2,2-difluoro-7-hydroxycycloheptyl]-4-(methylamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one;formic acid
CID 175934113
2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260268
acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
CID 169260267

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?
The IUPAC name of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane (CID 169150050) is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane.
What is the SMILES notation for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?
The canonical SMILES for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane is CC.CC.Cc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2.
What is the InChIKey of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?
The InChIKey is KHSCCGLYDYODFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2.2C2H6/c1-7-10-8(19-13(17)18-7)6-20(12(10)22)11-9(21)4-2-3-5-14(11,15)16;2*1-2/h9,11,21H,2-6H2,1H3,(H2,17,18,19);2*1-2H3.
What are the key properties of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane?
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane has a molecular weight of 372.46 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane is sourced from PubChem (CID 169150050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).