7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C18H24N4O2 — CID 59834615

IUPAC7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(COC2CCCCO2)cc2cnc(C#N)nc21
InChIInChI=1S/C18H24N4O2/c1-18(2,3)12-22-14(11-24-16-6-4-5-7-23-16)8-13-10-20-15(9-19)21-17(13)22/h8,10,16H,4-7,11-12H2,1-3H3
InChIKeyLERUFURBVQSIQY-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.39
Rot. Bonds4

About 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 59834615) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID59834615
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)Cn1c(COC2CCCCO2)cc2cnc(C#N)nc21
InChIInChI=1S/C18H24N4O2/c1-18(2,3)12-22-14(11-24-16-6-4-5-7-23-16)8-13-10-20-15(9-19)21-17(13)22/h8,10,16H,4-7,11-12H2,1-3H3
InChIKeyLERUFURBVQSIQY-UHFFFAOYSA-N
XLogP3.39
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-neopentyl-6-((pyridin-4-yloxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
Pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazine
CID 129765318
tert-butyl (3S,4R)-4-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropiperidine-1-carboxylate
CID 177909527
tert-butyl (3S,4R)-4-[2-chloro-6-(1-ethoxybutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropiperidine-1-carboxylate
CID 178429950
8-Bromo-methylpyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazine
CID 129770304
Iodomethylpyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazine
CID 138376851
[(2-Chloro-7-ethenylpyrrolo[2,3-d]pyrimidin-6-yl)-fluorooxymethyl] hypofluorite
CID 153630471
5-Fluoro-2-(((tetrahydro-2H-pyran-2-yl)oxy)methyl)-1H-pyrrolo[2,3-b]pyridine
CID 155895293
7-(2,2-Dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 10155295
2-[2-Amino-1-(2,3,5,6-Tetrahydropyran-2-yl)Oxyethyl]-7-Azaindole
CID 11379978
2-Diethoxymethyl-8-hydroxymethylimidazo[1,2-a]pyridine
CID 46205398
5-(8,8-Dimethyl-1-morpholin-4-yl-5,6-dihydro-8H-7-oxa-2,4,4b-triaza-fluoren-3-yl)-pyrimidin-2-ylamine
CID 57383957

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 59834615) is 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)Cn1c(COC2CCCCO2)cc2cnc(C#N)nc21.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is LERUFURBVQSIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)12-22-14(11-24-16-6-4-5-7-23-16)8-13-10-20-15(9-19)21-17(13)22/h8,10,16H,4-7,11-12H2,1-3H3.
What are the key properties of 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 328.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-(oxan-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 59834615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).