N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide

C16H16N6O — CID 47072892

IUPACN-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H16N6O/c23-16(22-12-5-6-12)11-3-1-10(2-4-11)7-17-14-13-15(19-8-18-13)21-9-20-14/h1-4,8-9,12H,5-7H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyRCPAGZIPUAFZOQ-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.86
Rot. Bonds5

About N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide

N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide (PubChem CID 47072892) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
PubChem CID47072892
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC NameN-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide
SMILESO=C(NC1CC1)c1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C16H16N6O/c23-16(22-12-5-6-12)11-3-1-10(2-4-11)7-17-14-13-15(19-8-18-13)21-9-20-14/h1-4,8-9,12H,5-7H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyRCPAGZIPUAFZOQ-UHFFFAOYSA-N
XLogP1.86
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide (CID 47072892) is N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide is O=C(NC1CC1)c1ccc(CNc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide?
The InChIKey is RCPAGZIPUAFZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c23-16(22-12-5-6-12)11-3-1-10(2-4-11)7-17-14-13-15(19-8-18-13)21-9-20-14/h1-4,8-9,12H,5-7H2,(H,22,23)(H2,17,18,19,20,21).
What are the key properties of N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide?
N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide has a molecular weight of 308.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(7H-purin-6-ylamino)methyl]benzamide is sourced from PubChem (CID 47072892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).