(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide

C24H28N6O2 — CID 52939498

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H28N6O2/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(32)29-24(2,3)4)30(10-5-11-31)22-20(19)21(26)27-14-28-22/h6-9,12,14,31H,5,10-11H2,1-4H3,(H,29,32)(H2,26,27,28)/b17-12+
InChIKeySVXJIKFFHBDTNV-SFQUDFHCSA-N
MW432.53 g/mol
LogP3.19
Rot. Bonds6

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide (PubChem CID 52939498) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
PubChem CID52939498
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H28N6O2/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(32)29-24(2,3)4)30(10-5-11-31)22-20(19)21(26)27-14-28-22/h6-9,12,14,31H,5,10-11H2,1-4H3,(H,29,32)(H2,26,27,28)/b17-12+
InChIKeySVXJIKFFHBDTNV-SFQUDFHCSA-N
XLogP3.19
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.19
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]-N-tert-butyl-2-cyanoprop-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]-N-tert-butyl-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide (CID 52939498) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-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]-N-tert-butyl-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(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]-N-tert-butyl-2-cyanoprop-2-enamide?
The InChIKey is SVXJIKFFHBDTNV-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(32)29-24(2,3)4)30(10-5-11-31)22-20(19)21(26)27-14-28-22/h6-9,12,14,31H,5,10-11H2,1-4H3,(H,29,32)(H2,26,27,28)/b17-12+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide has a molecular weight of 432.53 g/mol, XLogP of 3.19, 6 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]-N-tert-butyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 52939498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).