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

C16H16F6N4O — CID 169260254

IUPAC2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1Cc2nc(N)nc(C(F)(F)F)c2C1=O
InChIInChI=1S/C16H16F6N4O/c1-7(8-3-2-4-9(5-8)15(17,18)19)26-6-10-11(13(26)27)12(16(20,21)22)25-14(23)24-10/h8-9H,1-6H2,(H2,23,24,25)/t8-,9+/m1/s1
InChIKeyZARSNRATHHLTEL-BDAKNGLRSA-N
MW394.32 g/mol
LogP3.92
Rot. Bonds2

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

2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 169260254) has the molecular formula C16H16F6N4O and a molecular weight of 394.32 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID169260254
Molecular FormulaC16H16F6N4O
Molecular Weight394.32 g/mol
Exact Mass394.12
IUPAC Name2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESC=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1Cc2nc(N)nc(C(F)(F)F)c2C1=O
InChIInChI=1S/C16H16F6N4O/c1-7(8-3-2-4-9(5-8)15(17,18)19)26-6-10-11(13(26)27)12(16(20,21)22)25-14(23)24-10/h8-9H,1-6H2,(H2,23,24,25)/t8-,9+/m1/s1
InChIKeyZARSNRATHHLTEL-BDAKNGLRSA-N
XLogP3.92
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-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
acetylene;2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260276
2-amino-6-(cyclohexylmethyl)-4-(trifluoromethyl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 169260277

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 169260254) is 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is C=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1Cc2nc(N)nc(C(F)(F)F)c2C1=O.
What is the InChIKey of 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is ZARSNRATHHLTEL-BDAKNGLRSA-N. The full InChI is InChI=1S/C16H16F6N4O/c1-7(8-3-2-4-9(5-8)15(17,18)19)26-6-10-11(13(26)27)12(16(20,21)22)25-14(23)24-10/h8-9H,1-6H2,(H2,23,24,25)/t8-,9+/m1/s1.
What are the key properties of 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 394.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trifluoromethyl)-6-[1-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethenyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 169260254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).