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

C19H19N5O — CID 56840684

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C/C#N)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H19N5O/c1-13-5-7-14(8-6-13)16-15(4-2-9-20)24(10-3-11-25)19-17(16)18(21)22-12-23-19/h2,4-8,12,25H,3,10-11H2,1H3,(H2,21,22,23)/b4-2+
InChIKeyLPADWFDQODOOMS-DUXPYHPUSA-N
MW333.40 g/mol
LogP2.91
Rot. Bonds5

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile (PubChem CID 56840684) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile
PubChem CID56840684
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile
SMILESCc1ccc(-c2c(/C=C/C#N)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H19N5O/c1-13-5-7-14(8-6-13)16-15(4-2-9-20)24(10-3-11-25)19-17(16)18(21)22-12-23-19/h2,4-8,12,25H,3,10-11H2,1H3,(H2,21,22,23)/b4-2+
InChIKeyLPADWFDQODOOMS-DUXPYHPUSA-N
XLogP2.91
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile (CID 56840684) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]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]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile is Cc1ccc(-c2c(/C=C/C#N)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]prop-2-enenitrile?
The InChIKey is LPADWFDQODOOMS-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H19N5O/c1-13-5-7-14(8-6-13)16-15(4-2-9-20)24(10-3-11-25)19-17(16)18(21)22-12-23-19/h2,4-8,12,25H,3,10-11H2,1H3,(H2,21,22,23)/b4-2+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile has a molecular weight of 333.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]prop-2-enenitrile is sourced from PubChem (CID 56840684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).