(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C24H28N6O3 — CID 52939143

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)CO)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H28N6O3/c1-15-5-7-16(8-6-15)19-18(11-17(12-25)23(33)29-24(2,3)13-32)30(9-4-10-31)22-20(19)21(26)27-14-28-22/h5-8,11,14,31-32H,4,9-10,13H2,1-3H3,(H,29,33)(H2,26,27,28)/b17-11+
InChIKeySBWUFNYSAAEWDF-GZTJUZNOSA-N
MW448.53 g/mol
LogP2.17
Rot. Bonds8

About (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 52939143) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 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-(1-hydroxy-2-methylpropan-2-yl)prop-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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID52939143
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)CO)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H28N6O3/c1-15-5-7-16(8-6-15)19-18(11-17(12-25)23(33)29-24(2,3)13-32)30(9-4-10-31)22-20(19)21(26)27-14-28-22/h5-8,11,14,31-32H,4,9-10,13H2,1-3H3,(H,29,33)(H2,26,27,28)/b17-11+
InChIKeySBWUFNYSAAEWDF-GZTJUZNOSA-N
XLogP2.17
TPSA150.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.17
H-Bond Donors ≤ 54
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-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 52939143) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-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-(1-hydroxy-2-methylpropan-2-yl)prop-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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(=O)NC(C)(C)CO)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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is SBWUFNYSAAEWDF-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-5-7-16(8-6-15)19-18(11-17(12-25)23(33)29-24(2,3)13-32)30(9-4-10-31)22-20(19)21(26)27-14-28-22/h5-8,11,14,31-32H,4,9-10,13H2,1-3H3,(H,29,33)(H2,26,27,28)/b17-11+.
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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 448.53 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 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-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 52939143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).