1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine

C16H19N7O — CID 144695340

IUPAC1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine
SMILESC=C(N)CCCNc1ncc2nnn(-c3ccc(OC)cc3)c2n1
InChIInChI=1S/C16H19N7O/c1-11(17)4-3-9-18-16-19-10-14-15(20-16)23(22-21-14)12-5-7-13(24-2)8-6-12/h5-8,10H,1,3-4,9,17H2,2H3,(H,18,19,20)
InChIKeySBGIXZRQJWLLKB-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.88
Rot. Bonds7

About 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine

1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine (PubChem CID 144695340) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine
PubChem CID144695340
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine
SMILESC=C(N)CCCNc1ncc2nnn(-c3ccc(OC)cc3)c2n1
InChIInChI=1S/C16H19N7O/c1-11(17)4-3-9-18-16-19-10-14-15(20-16)23(22-21-14)12-5-7-13(24-2)8-6-12/h5-8,10H,1,3-4,9,17H2,2H3,(H,18,19,20)
InChIKeySBGIXZRQJWLLKB-UHFFFAOYSA-N
XLogP1.88
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Byk-191023
CID 10308091
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
7H-Adenine, N-(o-methoxyphenyl)-
CID 52000
Anisiflupurin
CID 25169483
2,4-Disubstituted Pyrimidine 2g
CID 5329420
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
9-cyclopentyl-N(8)-(2-fluorophenyl)-N(2)-(4-methoxyphenyl)-9H-purine-2,8-diamine
CID 11647397
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine?
The IUPAC name of 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine (CID 144695340) is 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine?
The canonical SMILES for 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine is C=C(N)CCCNc1ncc2nnn(-c3ccc(OC)cc3)c2n1.
What is the InChIKey of 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine?
The InChIKey is SBGIXZRQJWLLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-11(17)4-3-9-18-16-19-10-14-15(20-16)23(22-21-14)12-5-7-13(24-2)8-6-12/h5-8,10H,1,3-4,9,17H2,2H3,(H,18,19,20).
What are the key properties of 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine?
1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine has a molecular weight of 325.38 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]pent-4-ene-1,4-diamine is sourced from PubChem (CID 144695340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).