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

C23H24N6O2 — CID 52939022

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC3CC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O2/c1-14-3-5-15(6-4-14)19-18(11-16(12-24)23(31)28-17-7-8-17)29(9-2-10-30)22-20(19)21(25)26-13-27-22/h3-6,11,13,17,30H,2,7-10H2,1H3,(H,28,31)(H2,25,26,27)/b16-11+
InChIKeyNUHQJXSTTZFNIC-LFIBNONCSA-N
MW416.49 g/mol
LogP2.56
Rot. Bonds7

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 52939022) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 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-cyclopropylprop-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-cyclopropylprop-2-enamide
PubChem CID52939022
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-cyclopropylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC3CC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O2/c1-14-3-5-15(6-4-14)19-18(11-16(12-24)23(31)28-17-7-8-17)29(9-2-10-30)22-20(19)21(25)26-13-27-22/h3-6,11,13,17,30H,2,7-10H2,1H3,(H,28,31)(H2,25,26,27)/b16-11+
InChIKeyNUHQJXSTTZFNIC-LFIBNONCSA-N
XLogP2.56
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.56
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]-2-cyano-N-cyclopropylprop-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-cyclopropylprop-2-enamide (CID 52939022) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-cyclopropylprop-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-cyclopropylprop-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-cyclopropylprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)NC3CC3)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-cyclopropylprop-2-enamide?
The InChIKey is NUHQJXSTTZFNIC-LFIBNONCSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-14-3-5-15(6-4-14)19-18(11-16(12-24)23(31)28-17-7-8-17)29(9-2-10-30)22-20(19)21(25)26-13-27-22/h3-6,11,13,17,30H,2,7-10H2,1H3,(H,28,31)(H2,25,26,27)/b16-11+.
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-cyclopropylprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 416.49 g/mol, XLogP of 2.56, 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-cyclopropylprop-2-enamide is sourced from PubChem (CID 52939022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).