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

C16H19F3N4O — CID 169260276

IUPACacetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC#C.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCCC1)C2
InChIInChI=1S/C14H17F3N4O.C2H2/c15-14(16,17)11-10-9(19-13(18)20-11)7-21(12(10)22)6-8-4-2-1-3-5-8;1-2/h8H,1-7H2,(H2,18,19,20);1-2H
InChIKeyAXOWBTCRRNBKKG-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.86
Rot. Bonds2

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

acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260276) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Nameacetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260276
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Nameacetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC#C.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCCC1)C2
InChIInChI=1S/C14H17F3N4O.C2H2/c15-14(16,17)11-10-9(19-13(18)20-11)7-21(12(10)22)6-8-4-2-1-3-5-8;1-2/h8H,1-7H2,(H2,18,19,20);1-2H
InChIKeyAXOWBTCRRNBKKG-UHFFFAOYSA-N
XLogP2.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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-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
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 acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260276) is acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is C#C.Nc1nc2c(c(C(F)(F)F)n1)C(=O)N(CC1CCCCC1)C2.
What is the InChIKey of acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AXOWBTCRRNBKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O.C2H2/c15-14(16,17)11-10-9(19-13(18)20-11)7-21(12(10)22)6-8-4-2-1-3-5-8;1-2/h8H,1-7H2,(H2,18,19,20);1-2H.
What are the key properties of acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 340.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).