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

C27H26N6O2 — CID 52938642

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NCc3ccccc3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H26N6O2/c1-18-8-10-20(11-9-18)23-22(33(12-5-13-34)26-24(23)25(29)31-17-32-26)14-21(15-28)27(35)30-16-19-6-3-2-4-7-19/h2-4,6-11,14,17,34H,5,12-13,16H2,1H3,(H,30,35)(H2,29,31,32)/b21-14+
InChIKeyVGLWJTYWGAMQMT-KGENOOAVSA-N
MW466.55 g/mol
LogP3.59
Rot. Bonds8

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 52938642) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-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-benzyl-2-cyanoprop-2-enamide
PubChem CID52938642
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NCc3ccccc3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C27H26N6O2/c1-18-8-10-20(11-9-18)23-22(33(12-5-13-34)26-24(23)25(29)31-17-32-26)14-21(15-28)27(35)30-16-19-6-3-2-4-7-19/h2-4,6-11,14,17,34H,5,12-13,16H2,1H3,(H,30,35)(H2,29,31,32)/b21-14+
InChIKeyVGLWJTYWGAMQMT-KGENOOAVSA-N
XLogP3.59
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.59
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'}

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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]-N-benzyl-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-benzyl-2-cyanoprop-2-enamide (CID 52938642) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-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-benzyl-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-benzyl-2-cyanoprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)NCc3ccccc3)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-benzyl-2-cyanoprop-2-enamide?
The InChIKey is VGLWJTYWGAMQMT-KGENOOAVSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-18-8-10-20(11-9-18)23-22(33(12-5-13-34)26-24(23)25(29)31-17-32-26)14-21(15-28)27(35)30-16-19-6-3-2-4-7-19/h2-4,6-11,14,17,34H,5,12-13,16H2,1H3,(H,30,35)(H2,29,31,32)/b21-14+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-cyanoprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 466.55 g/mol, XLogP of 3.59, 8 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-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 52938642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).