(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile

C23H24N6O3 — CID 52939146

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CC(O)C3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O3/c1-14-3-5-15(6-4-14)19-18(9-16(10-24)23(32)28-11-17(31)12-28)29(7-2-8-30)22-20(19)21(25)26-13-27-22/h3-6,9,13,17,30-31H,2,7-8,11-12H2,1H3,(H2,25,26,27)/b16-9+
InChIKeyLHVAADCVTGAJMC-CXUHLZMHSA-N
MW432.48 g/mol
LogP1.48
Rot. Bonds6

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile (PubChem CID 52939146) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile
PubChem CID52939146
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CC(O)C3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O3/c1-14-3-5-15(6-4-14)19-18(9-16(10-24)23(32)28-11-17(31)12-28)29(7-2-8-30)22-20(19)21(25)26-13-27-22/h3-6,9,13,17,30-31H,2,7-8,11-12H2,1H3,(H2,25,26,27)/b16-9+
InChIKeyLHVAADCVTGAJMC-CXUHLZMHSA-N
XLogP1.48
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
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'}

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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-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile (CID 52939146) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N3CC(O)C3)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-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LHVAADCVTGAJMC-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14-3-5-15(6-4-14)19-18(9-16(10-24)23(32)28-11-17(31)12-28)29(7-2-8-30)22-20(19)21(25)26-13-27-22/h3-6,9,13,17,30-31H,2,7-8,11-12H2,1H3,(H2,25,26,27)/b16-9+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 432.48 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 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-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 52939146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).