2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C14H18F2N4O — CID 169260255

IUPAC2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESNc1nc2c(c(C(F)F)n1)C(=O)N(CC1CCCCC1)C2
InChIInChI=1S/C14H18F2N4O/c15-12(16)11-10-9(18-14(17)19-11)7-20(13(10)21)6-8-4-2-1-3-5-8/h8,12H,1-7H2,(H2,17,18,19)
InChIKeyXSWBKAKYXBNXQW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.53
Rot. Bonds3

About 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260255) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260255
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESNc1nc2c(c(C(F)F)n1)C(=O)N(CC1CCCCC1)C2
InChIInChI=1S/C14H18F2N4O/c15-12(16)11-10-9(18-14(17)19-11)7-20(13(10)21)6-8-4-2-1-3-5-8/h8,12H,1-7H2,(H2,17,18,19)
InChIKeyXSWBKAKYXBNXQW-UHFFFAOYSA-N
XLogP2.53
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(trifluoromethyl)-6-[[3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260272
2-azanyl-4-(trifluoromethyl)-6-[[(1~{R},3~{S})-3-(trifluoromethyl)cyclohexyl]methyl]-7~{H}-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260280
2-[3-Oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-propan-2-yl-5,6-dihydropyrrolo[3,4-d]pyrimidin-7-one
CID 68964036
2-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169150051
2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260254
6-(cyclohexylmethyl)-4-(difluoromethyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260257
2,6-diamino-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;trifluoromethylcyclohexane
CID 169260259
2-amino-4-(trifluoromethyl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260261
2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260262
4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260263
2-amino-6-methyl-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
CID 169260264
4-(difluoromethyl)-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260274

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260255) is 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is Nc1nc2c(c(C(F)F)n1)C(=O)N(CC1CCCCC1)C2.
What is the InChIKey of 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XSWBKAKYXBNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c15-12(16)11-10-9(18-14(17)19-11)7-20(13(10)21)6-8-4-2-1-3-5-8/h8,12H,1-7H2,(H2,17,18,19).
What are the key properties of 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 296.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).