9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine

C21H22N6 — CID 174836184

IUPAC9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine
SMILESNc1cccc(N2CN(CC3CC3)c3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C21H22N6/c22-16-5-4-8-18(11-16)27-14-26(13-15-9-10-15)19-12-23-21(25-20(19)27)24-17-6-2-1-3-7-17/h1-8,11-12,15H,9-10,13-14,22H2,(H,23,24,25)
InChIKeyDFKPQAYBPRNKSR-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.13
Rot. Bonds5

About 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine

9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine (PubChem CID 174836184) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine.

Molecular Properties

Compound Name9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine
PubChem CID174836184
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine
SMILESNc1cccc(N2CN(CC3CC3)c3cnc(Nc4ccccc4)nc32)c1
InChIInChI=1S/C21H22N6/c22-16-5-4-8-18(11-16)27-14-26(13-15-9-10-15)19-12-23-21(25-20(19)27)24-17-6-2-1-3-7-17/h1-8,11-12,15H,9-10,13-14,22H2,(H,23,24,25)
InChIKeyDFKPQAYBPRNKSR-UHFFFAOYSA-N
XLogP4.13
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine?
The IUPAC name of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine (CID 174836184) is 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine.
What is the SMILES notation for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine?
The canonical SMILES for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine is Nc1cccc(N2CN(CC3CC3)c3cnc(Nc4ccccc4)nc32)c1.
What is the InChIKey of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine?
The InChIKey is DFKPQAYBPRNKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c22-16-5-4-8-18(11-16)27-14-26(13-15-9-10-15)19-12-23-21(25-20(19)27)24-17-6-2-1-3-7-17/h1-8,11-12,15H,9-10,13-14,22H2,(H,23,24,25).
What are the key properties of 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine?
9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine has a molecular weight of 358.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-7-(cyclopropylmethyl)-N-phenyl-8H-purin-2-amine is sourced from PubChem (CID 174836184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).