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

C23H24N6O2 — CID 52939145

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(azetidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O2/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(31)28-8-2-9-28)29(10-3-11-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30H,2-3,8-11H2,1H3,(H2,25,26,27)/b17-12+
InChIKeyGOVRWUJNVPKOJV-SFQUDFHCSA-N
MW416.49 g/mol
LogP2.51
Rot. Bonds6

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(azetidine-1-carbonyl)prop-2-enenitrile (PubChem CID 52939145) 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-(azetidine-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-(azetidine-1-carbonyl)prop-2-enenitrile
PubChem CID52939145
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-(azetidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCC3)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C23H24N6O2/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(31)28-8-2-9-28)29(10-3-11-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30H,2-3,8-11H2,1H3,(H2,25,26,27)/b17-12+
InChIKeyGOVRWUJNVPKOJV-SFQUDFHCSA-N
XLogP2.51
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.51
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-(azetidine-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-(azetidine-1-carbonyl)prop-2-enenitrile (CID 52939145) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(azetidine-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-(azetidine-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-(azetidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(-c2c(/C=C(\C#N)C(=O)N3CCC3)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-(azetidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GOVRWUJNVPKOJV-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-4-6-16(7-5-15)19-18(12-17(13-24)23(31)28-8-2-9-28)29(10-3-11-30)22-20(19)21(25)26-14-27-22/h4-7,12,14,30H,2-3,8-11H2,1H3,(H2,25,26,27)/b17-12+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(azetidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(azetidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 416.49 g/mol, XLogP of 2.51, 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-(azetidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 52939145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).