1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione

C27H31N5O2 — CID 102164370

IUPAC1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione
SMILESCn1c(=O)c2nc(C3(N4CCCCC4)CCCCC3)c(C#Cc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C27H31N5O2/c1-30-24-22(25(33)31(2)26(30)34)29-23(21(28-24)15-14-20-12-6-3-7-13-20)27(16-8-4-9-17-27)32-18-10-5-11-19-32/h3,6-7,12-13H,4-5,8-11,16-19H2,1-2H3
InChIKeyFMQSXVVHBZZUKW-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.07
Rot. Bonds2

About 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione

1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione (PubChem CID 102164370) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione
PubChem CID102164370
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione
SMILESCn1c(=O)c2nc(C3(N4CCCCC4)CCCCC3)c(C#Cc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C27H31N5O2/c1-30-24-22(25(33)31(2)26(30)34)29-23(21(28-24)15-14-20-12-6-3-7-13-20)27(16-8-4-9-17-27)32-18-10-5-11-19-32/h3,6-7,12-13H,4-5,8-11,16-19H2,1-2H3
InChIKeyFMQSXVVHBZZUKW-UHFFFAOYSA-N
XLogP3.07
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione with MolForge

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Related Compounds

7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
CID 15372365
1,3-dimethyl-7-phenyl-6-pyridin-1-ium-1-ylpteridine-2,4-dione
CID 110171741
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
(8aR)-8a-phenyl-2,3,5,6,7,8-hexahydro-1H-indolizine
CID 101053650
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
1,3,7-trimethyl-6-[2-methyl-2-(1,3,7-trimethyl-2,4-dioxopteridin-6-yl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pteridine-2,4-dione
CID 132532820
1-[1-(4-phenylphenyl)cyclohexyl]piperidine
CID 12704483
1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea
CID 110175097
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione (CID 102164370) is 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione is Cn1c(=O)c2nc(C3(N4CCCCC4)CCCCC3)c(C#Cc3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione?
The InChIKey is FMQSXVVHBZZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-30-24-22(25(33)31(2)26(30)34)29-23(21(28-24)15-14-20-12-6-3-7-13-20)27(16-8-4-9-17-27)32-18-10-5-11-19-32/h3,6-7,12-13H,4-5,8-11,16-19H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione?
1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-phenylethynyl)-6-(1-piperidin-1-ylcyclohexyl)pteridine-2,4-dione is sourced from PubChem (CID 102164370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).