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

C25H31N7O2 — CID 52939500

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCN(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H31N7O2/c1-17-6-8-18(9-7-17)21-20(14-19(15-26)25(34)31(4)12-11-30(2)3)32(10-5-13-33)24-22(21)23(27)28-16-29-24/h6-9,14,16,33H,5,10-13H2,1-4H3,(H2,27,28,29)/b19-14+
InChIKeyGSFCMBOUJXZLQO-XMHGGMMESA-N
MW461.57 g/mol
LogP2.30
Rot. Bonds9

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-methylprop-2-enamide (PubChem CID 52939500) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-methylprop-2-enamide
PubChem CID52939500
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCN(C)C)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C25H31N7O2/c1-17-6-8-18(9-7-17)21-20(14-19(15-26)25(34)31(4)12-11-30(2)3)32(10-5-13-33)24-22(21)23(27)28-16-29-24/h6-9,14,16,33H,5,10-13H2,1-4H3,(H2,27,28,29)/b19-14+
InChIKeyGSFCMBOUJXZLQO-XMHGGMMESA-N
XLogP2.30
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-methylprop-2-enamide (CID 52939500) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-methylprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N(C)CCN(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-[2-(dimethylamino)ethyl]-N-methylprop-2-enamide?
The InChIKey is GSFCMBOUJXZLQO-XMHGGMMESA-N. The full InChI is InChI=1S/C25H31N7O2/c1-17-6-8-18(9-7-17)21-20(14-19(15-26)25(34)31(4)12-11-30(2)3)32(10-5-13-33)24-22(21)23(27)28-16-29-24/h6-9,14,16,33H,5,10-13H2,1-4H3,(H2,27,28,29)/b19-14+.
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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-methylprop-2-enamide has a molecular weight of 461.57 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 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-(dimethylamino)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 52939500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).