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

C22H24N6O2 — CID 52938768

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H24N6O2/c1-14-5-7-15(8-6-14)18-17(11-16(12-23)22(30)27(2)3)28(9-4-10-29)21-19(18)20(24)25-13-26-21/h5-8,11,13,29H,4,9-10H2,1-3H3,(H2,24,25,26)/b16-11+
InChIKeyJOMCSJCBXRQYAV-LFIBNONCSA-N
MW404.47 g/mol
LogP2.37
Rot. Bonds6

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 52938768) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 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,N-dimethylprop-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,N-dimethylprop-2-enamide
PubChem CID52938768
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C22H24N6O2/c1-14-5-7-15(8-6-14)18-17(11-16(12-23)22(30)27(2)3)28(9-4-10-29)21-19(18)20(24)25-13-26-21/h5-8,11,13,29H,4,9-10H2,1-3H3,(H2,24,25,26)/b16-11+
InChIKeyJOMCSJCBXRQYAV-LFIBNONCSA-N
XLogP2.37
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
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,N-dimethylprop-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,N-dimethylprop-2-enamide (CID 52938768) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-dimethylprop-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,N-dimethylprop-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,N-dimethylprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N(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,N-dimethylprop-2-enamide?
The InChIKey is JOMCSJCBXRQYAV-LFIBNONCSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-5-7-15(8-6-14)18-17(11-16(12-23)22(30)27(2)3)28(9-4-10-29)21-19(18)20(24)25-13-26-21/h5-8,11,13,29H,4,9-10H2,1-3H3,(H2,24,25,26)/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,N-dimethylprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 404.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 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,N-dimethylprop-2-enamide is sourced from PubChem (CID 52938768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).