(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide

C23H26N6O2 — CID 52938644

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+
InChIKeyPOTINGKLYOETSI-GZTJUZNOSA-N
MW418.50 g/mol
LogP2.80
Rot. Bonds7

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 52938644) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID52938644
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+
InChIKeyPOTINGKLYOETSI-GZTJUZNOSA-N
XLogP2.80
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide 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 (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 52938644) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)C)n(CCCO)c3ncnc(N)c23)cc1.
What is the InChIKey of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is POTINGKLYOETSI-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14(2)28-23(31)17(12-24)11-18-19(16-7-5-15(3)6-8-16)20-21(25)26-13-27-22(20)29(18)9-4-10-30/h5-8,11,13-14,30H,4,9-10H2,1-3H3,(H,28,31)(H2,25,26,27)/b17-11+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 52938644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).