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

C24H28N6O2 — CID 52938646

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C24H28N6O2/c1-4-29(5-2)24(32)18(14-25)13-19-20(17-9-7-16(3)8-10-17)21-22(26)27-15-28-23(21)30(19)11-6-12-31/h7-10,13,15,31H,4-6,11-12H2,1-3H3,(H2,26,27,28)/b18-13+
InChIKeyYTTVLNBTJVEKRY-QGOAFFKASA-N
MW432.53 g/mol
LogP3.15
Rot. Bonds8

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-diethylprop-2-enamide (PubChem CID 52938646) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 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-diethylprop-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-diethylprop-2-enamide
PubChem CID52938646
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO
InChIInChI=1S/C24H28N6O2/c1-4-29(5-2)24(32)18(14-25)13-19-20(17-9-7-16(3)8-10-17)21-22(26)27-15-28-23(21)30(19)11-6-12-31/h7-10,13,15,31H,4-6,11-12H2,1-3H3,(H2,26,27,28)/b18-13+
InChIKeyYTTVLNBTJVEKRY-QGOAFFKASA-N
XLogP3.15
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.15
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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Related Compounds

1-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo(2,3-d)pyrimidin-6-yl)-2-fluoroethanone
CID 644243
4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)-N,N-dimethylbenzamide
CID 44444229
3-[[5,6-Dimethyl-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
CID 4901525
2-[(4-Amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]propane-1,3-diol
CID 9948194
(E)-Methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylate
CID 16662748
(E)-tert-Butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
CID 52938516
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyano-N-isopropylacrylamide
CID 52938644
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-N-tert-butyl-2-cyanoprop-2-enamide
CID 52939498
(E)-3-(4-Amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)acrylonitrile
CID 56840684
3-((7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)propan-1-ol
CID 4976121
2-[(7-Benzyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 8030482
3-{[5,6-dimethyl-7-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 8072185

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-diethylprop-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-diethylprop-2-enamide (CID 52938646) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-diethylprop-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-diethylprop-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-diethylprop-2-enamide is CCN(CC)C(=O)/C(C#N)=C/c1c(-c2ccc(C)cc2)c2c(N)ncnc2n1CCCO.
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-diethylprop-2-enamide?
The InChIKey is YTTVLNBTJVEKRY-QGOAFFKASA-N. The full InChI is InChI=1S/C24H28N6O2/c1-4-29(5-2)24(32)18(14-25)13-19-20(17-9-7-16(3)8-10-17)21-22(26)27-15-28-23(21)30(19)11-6-12-31/h7-10,13,15,31H,4-6,11-12H2,1-3H3,(H2,26,27,28)/b18-13+.
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-diethylprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N,N-diethylprop-2-enamide has a molecular weight of 432.53 g/mol, XLogP of 3.15, 8 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-diethylprop-2-enamide is sourced from PubChem (CID 52938646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).