(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile

C15H15N5O2 — CID 123636002

IUPAC(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncnc(OCC(C)(C)O)c12
InChIInChI=1S/C15H15N5O2/c1-15(2,21)8-22-14-12-10(4-5-11(6-16)17-3)7-18-13(12)19-9-20-14/h5,7,9,21H,4,8H2,1-2H3,(H,18,19,20)/b11-5-
InChIKeyFKGNUESMPAUKDE-WZUFQYTHSA-N
MW297.32 g/mol
LogP1.98
Rot. Bonds5

About (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile

(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile (PubChem CID 123636002) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile
PubChem CID123636002
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncnc(OCC(C)(C)O)c12
InChIInChI=1S/C15H15N5O2/c1-15(2,21)8-22-14-12-10(4-5-11(6-16)17-3)7-18-13(12)19-9-20-14/h5,7,9,21H,4,8H2,1-2H3,(H,18,19,20)/b11-5-
InChIKeyFKGNUESMPAUKDE-WZUFQYTHSA-N
XLogP1.98
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile?
The IUPAC name of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile (CID 123636002) is (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile.
What is the SMILES notation for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile?
The canonical SMILES for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile is [C-]#[N+]/C(C#N)=C\Cc1c[nH]c2ncnc(OCC(C)(C)O)c12.
What is the InChIKey of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile?
The InChIKey is FKGNUESMPAUKDE-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-15(2,21)8-22-14-12-10(4-5-11(6-16)17-3)7-18-13(12)19-9-20-14/h5,7,9,21H,4,8H2,1-2H3,(H,18,19,20)/b11-5-.
What are the key properties of (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile?
(Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile has a molecular weight of 297.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-isocyanobut-2-enenitrile is sourced from PubChem (CID 123636002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).