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

C16H22F2N4O — CID 169260267

IUPACacetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
SMILESC#C.C1CCCCC1.CN1Cc2nc(N)nc(C(F)F)c2C1=O
InChIInChI=1S/C8H8F2N4O.C6H12.C2H2/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3;1-2-4-6-5-3-1;1-2/h6H,2H2,1H3,(H2,11,12,13);1-6H2;1-2H
InChIKeyGHLSAPMVIRLTAB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.17
Rot. Bonds1

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

acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane (PubChem CID 169260267) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane.

Molecular Properties

Compound Nameacetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
PubChem CID169260267
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Nameacetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane
SMILESC#C.C1CCCCC1.CN1Cc2nc(N)nc(C(F)F)c2C1=O
InChIInChI=1S/C8H8F2N4O.C6H12.C2H2/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3;1-2-4-6-5-3-1;1-2/h6H,2H2,1H3,(H2,11,12,13);1-6H2;1-2H
InChIKeyGHLSAPMVIRLTAB-UHFFFAOYSA-N
XLogP3.17
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.17
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-amino-6-(2,2-difluoro-7-hydroxycycloheptyl)-4-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 169150050
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-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?
The IUPAC name of acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane (CID 169260267) is acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane.
What is the SMILES notation for acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?
The canonical SMILES for acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane is C#C.C1CCCCC1.CN1Cc2nc(N)nc(C(F)F)c2C1=O.
What is the InChIKey of acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?
The InChIKey is GHLSAPMVIRLTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O.C6H12.C2H2/c1-14-2-3-4(7(14)15)5(6(9)10)13-8(11)12-3;1-2-4-6-5-3-1;1-2/h6H,2H2,1H3,(H2,11,12,13);1-6H2;1-2H.
What are the key properties of acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane?
acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane has a molecular weight of 324.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-amino-4-(difluoromethyl)-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-one;cyclohexane is sourced from PubChem (CID 169260267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).