N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C17H18N4O2 — CID 170104162

IUPACN-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESO=C(Nc1ncnc2c1ccn2CCCCO)c1ccccc1
InChIInChI=1S/C17H18N4O2/c22-11-5-4-9-21-10-8-14-15(18-12-19-16(14)21)20-17(23)13-6-2-1-3-7-13/h1-3,6-8,10,12,22H,4-5,9,11H2,(H,18,19,20,23)
InChIKeyPHDISZNHKRULHX-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.46
Rot. Bonds6

About N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 170104162) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID170104162
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC NameN-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESO=C(Nc1ncnc2c1ccn2CCCCO)c1ccccc1
InChIInChI=1S/C17H18N4O2/c22-11-5-4-9-21-10-8-14-15(18-12-19-16(14)21)20-17(23)13-6-2-1-3-7-13/h1-3,6-8,10,12,22H,4-5,9,11H2,(H,18,19,20,23)
InChIKeyPHDISZNHKRULHX-UHFFFAOYSA-N
XLogP2.46
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 170104162) is N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is O=C(Nc1ncnc2c1ccn2CCCCO)c1ccccc1.
What is the InChIKey of N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is PHDISZNHKRULHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-11-5-4-9-21-10-8-14-15(18-12-19-16(14)21)20-17(23)13-6-2-1-3-7-13/h1-3,6-8,10,12,22H,4-5,9,11H2,(H,18,19,20,23).
What are the key properties of N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 310.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 170104162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).