3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C28H42N6O — CID 150015415

IUPAC3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCC(C)(C)CCCCCCCCCCCOCn1ccc2c(-c3cnn(CCC#N)c3)ncnc21
InChIInChI=1S/C28H42N6O/c1-28(2,3)15-11-9-7-5-4-6-8-10-12-19-35-23-33-18-14-25-26(30-22-31-27(25)33)24-20-32-34(21-24)17-13-16-29/h14,18,20-22H,4-13,15,17,19,23H2,1-3H3
InChIKeyDEDRPVHVWDBKAL-UHFFFAOYSA-N
MW478.69 g/mol
LogP7.13
Rot. Bonds16

About 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 150015415) has the molecular formula C28H42N6O and a molecular weight of 478.69 g/mol. Its IUPAC name is 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID150015415
Molecular FormulaC28H42N6O
Molecular Weight478.69 g/mol
Exact Mass478.34
IUPAC Name3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCC(C)(C)CCCCCCCCCCCOCn1ccc2c(-c3cnn(CCC#N)c3)ncnc21
InChIInChI=1S/C28H42N6O/c1-28(2,3)15-11-9-7-5-4-6-8-10-12-19-35-23-33-18-14-25-26(30-22-31-27(25)33)24-20-32-34(21-24)17-13-16-29/h14,18,20-22H,4-13,15,17,19,23H2,1-3H3
InChIKeyDEDRPVHVWDBKAL-UHFFFAOYSA-N
XLogP7.13
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 150015415) is 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is CC(C)(C)CCCCCCCCCCCOCn1ccc2c(-c3cnn(CCC#N)c3)ncnc21.
What is the InChIKey of 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is DEDRPVHVWDBKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O/c1-28(2,3)15-11-9-7-5-4-6-8-10-12-19-35-23-33-18-14-25-26(30-22-31-27(25)33)24-20-32-34(21-24)17-13-16-29/h14,18,20-22H,4-13,15,17,19,23H2,1-3H3.
What are the key properties of 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 478.69 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 150015415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).