4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine

C19H22N8 — CID 155553102

IUPAC4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine
SMILESCc1nnc2n1-c1cnc(Nc3ccc(N)cc3)nc1N(C1CCCC1)C2
InChIInChI=1S/C19H22N8/c1-12-24-25-17-11-26(15-4-2-3-5-15)18-16(27(12)17)10-21-19(23-18)22-14-8-6-13(20)7-9-14/h6-10,15H,2-5,11,20H2,1H3,(H,21,22,23)
InChIKeyJAXZMDNJPILRAY-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.95
Rot. Bonds3

About 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine

4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine (PubChem CID 155553102) has the molecular formula C19H22N8 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine
PubChem CID155553102
Molecular FormulaC19H22N8
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC Name4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine
SMILESCc1nnc2n1-c1cnc(Nc3ccc(N)cc3)nc1N(C1CCCC1)C2
InChIInChI=1S/C19H22N8/c1-12-24-25-17-11-26(15-4-2-3-5-15)18-16(27(12)17)10-21-19(23-18)22-14-8-6-13(20)7-9-14/h6-10,15H,2-5,11,20H2,1H3,(H,21,22,23)
InChIKeyJAXZMDNJPILRAY-UHFFFAOYSA-N
XLogP2.95
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine (CID 155553102) is 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine is Cc1nnc2n1-c1cnc(Nc3ccc(N)cc3)nc1N(C1CCCC1)C2.
What is the InChIKey of 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine?
The InChIKey is JAXZMDNJPILRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8/c1-12-24-25-17-11-26(15-4-2-3-5-15)18-16(27(12)17)10-21-19(23-18)22-14-8-6-13(20)7-9-14/h6-10,15H,2-5,11,20H2,1H3,(H,21,22,23).
What are the key properties of 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine?
4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine has a molecular weight of 362.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopentyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)benzene-1,4-diamine is sourced from PubChem (CID 155553102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).