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

C23H26N6O3 — CID 52939502

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCO)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H26N6O3/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(32)28(2)9-11-31)29(8-3-10-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30-31H,3,8-11H2,1-2H3,(H2,25,26,27)/b17-12+
InChIKeyYKHGZHUCBLLAOL-SFQUDFHCSA-N
MW434.50 g/mol
LogP1.73
Rot. Bonds8

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide (PubChem CID 52939502) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 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-(2-hydroxyethyl)-N-methylprop-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-(2-hydroxyethyl)-N-methylprop-2-enamide
PubChem CID52939502
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCO)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H26N6O3/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(32)28(2)9-11-31)29(8-3-10-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30-31H,3,8-11H2,1-2H3,(H2,25,26,27)/b17-12+
InChIKeyYKHGZHUCBLLAOL-SFQUDFHCSA-N
XLogP1.73
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2-hydroxyethyl)-N-methylprop-2-enamide with MolForge

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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-(2-hydroxyethyl)-N-methylprop-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-(2-hydroxyethyl)-N-methylprop-2-enamide (CID 52939502) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-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-(2-hydroxyethyl)-N-methylprop-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-(2-hydroxyethyl)-N-methylprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCO)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-(2-hydroxyethyl)-N-methylprop-2-enamide?
The InChIKey is YKHGZHUCBLLAOL-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(32)28(2)9-11-31)29(8-3-10-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30-31H,3,8-11H2,1-2H3,(H2,25,26,27)/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]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide has a molecular weight of 434.50 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-hydroxyethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 52939502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).