2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C17H22F4N4O — CID 169260262

IUPAC2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)(F)c1nc(N)nc2c1C(=O)N(C[C@H]1CCC[C@@H](C(F)(F)F)C1)C2
InChIInChI=1S/C17H22F4N4O/c1-16(2,18)13-12-11(23-15(22)24-13)8-25(14(12)26)7-9-4-3-5-10(6-9)17(19,20)21/h9-10H,3-8H2,1-2H3,(H2,22,23,24)/t9-,10+/m0/s1
InChIKeyIMXGFQZHEXWGPY-VHSXEESVSA-N
MW374.38 g/mol
LogP3.59
Rot. Bonds3

About 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260262) has the molecular formula C17H22F4N4O and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260262
Molecular FormulaC17H22F4N4O
Molecular Weight374.38 g/mol
Exact Mass374.17
IUPAC Name2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCC(C)(F)c1nc(N)nc2c1C(=O)N(C[C@H]1CCC[C@@H](C(F)(F)F)C1)C2
InChIInChI=1S/C17H22F4N4O/c1-16(2,18)13-12-11(23-15(22)24-13)8-25(14(12)26)7-9-4-3-5-10(6-9)17(19,20)21/h9-10H,3-8H2,1-2H3,(H2,22,23,24)/t9-,10+/m0/s1
InChIKeyIMXGFQZHEXWGPY-VHSXEESVSA-N
XLogP3.59
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-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
US20230295171, Example 46
CID 165163086
N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(3,3,3-trifluoro-2-methylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 56911655
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
6-[(2E,4E,6E)-5-ethyl-6-[[(2-fluoro-2-methylpropyl)-methylamino]methylidene]-2-methylocta-2,4,7-trienyl]-4-(3-fluoro-3-methylpentyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 154949248
2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260254
2-amino-6-(cyclohexylmethyl)-4-(difluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260255
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
4-methyl-2-methylsulfanyl-6-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260263

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260262) is 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is CC(C)(F)c1nc(N)nc2c1C(=O)N(C[C@H]1CCC[C@@H](C(F)(F)F)C1)C2.
What is the InChIKey of 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is IMXGFQZHEXWGPY-VHSXEESVSA-N. The full InChI is InChI=1S/C17H22F4N4O/c1-16(2,18)13-12-11(23-15(22)24-13)8-25(14(12)26)7-9-4-3-5-10(6-9)17(19,20)21/h9-10H,3-8H2,1-2H3,(H2,22,23,24)/t9-,10+/m0/s1.
What are the key properties of 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 374.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-fluoropropan-2-yl)-6-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).