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

C14H18F2N4O2 — CID 169150051

IUPAC2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H18F2N4O2/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/h9,11,21H,2-6H2,1H3,(H2,17,18,19)
InChIKeyLITHVEIIUAWWQD-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.26
Rot. Bonds1

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

2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169150051) has the molecular formula C14H18F2N4O2 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169150051
Molecular FormulaC14H18F2N4O2
Molecular Weight312.32 g/mol
Exact Mass312.14
IUPAC Name2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCc1nc(N)nc2c1C(=O)N(C1C(O)CCCCC1(F)F)C2
InChIInChI=1S/C14H18F2N4O2/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/h9,11,21H,2-6H2,1H3,(H2,17,18,19)
InChIKeyLITHVEIIUAWWQD-UHFFFAOYSA-N
XLogP1.26
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169150051) is 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is 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?
The InChIKey is LITHVEIIUAWWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2/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/h9,11,21H,2-6H2,1H3,(H2,17,18,19).
What are the key properties of 2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 312.32 g/mol, XLogP of 1.26, 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 is sourced from PubChem (CID 169150051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).