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

C20H20N6O2 — CID 52938641

IUPAC(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(N)=O)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H20N6O2/c1-12-3-5-13(6-4-12)16-15(9-14(10-21)19(23)28)26(7-2-8-27)20-17(16)18(22)24-11-25-20/h3-6,9,11,27H,2,7-8H2,1H3,(H2,23,28)(H2,22,24,25)/b14-9+
InChIKeySZAXHJXUPGRTIP-NTEUORMPSA-N
MW376.42 g/mol
LogP1.76
Rot. Bonds6

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

(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide (PubChem CID 52938641) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide
PubChem CID52938641
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2c(/C=C(\C#N)C(N)=O)n(CCCO)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H20N6O2/c1-12-3-5-13(6-4-12)16-15(9-14(10-21)19(23)28)26(7-2-8-27)20-17(16)18(22)24-11-25-20/h3-6,9,11,27H,2,7-8H2,1H3,(H2,23,28)(H2,22,24,25)/b14-9+
InChIKeySZAXHJXUPGRTIP-NTEUORMPSA-N
XLogP1.76
TPSA143.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
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-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide (CID 52938641) is (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-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-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide is Cc1ccc(-c2c(/C=C(\C#N)C(N)=O)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-cyanoprop-2-enamide?
The InChIKey is SZAXHJXUPGRTIP-NTEUORMPSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-12-3-5-13(6-4-12)16-15(9-14(10-21)19(23)28)26(7-2-8-27)20-17(16)18(22)24-11-25-20/h3-6,9,11,27H,2,7-8H2,1H3,(H2,23,28)(H2,22,24,25)/b14-9+.
What are the key properties of (E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide?
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enamide has a molecular weight of 376.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 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-cyanoprop-2-enamide is sourced from PubChem (CID 52938641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).