N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine

C14H15ClFN7 — CID 4638651

IUPACN'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine
SMILESNCCCNc1ncnc2c1nnn2Cc1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN7/c15-10-3-1-4-11(16)9(10)7-23-14-12(21-22-23)13(19-8-20-14)18-6-2-5-17/h1,3-4,8H,2,5-7,17H2,(H,18,19,20)
InChIKeyWYNLWAYMQFFFAU-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.82
Rot. Bonds6

About N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine

N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine (PubChem CID 4638651) has the molecular formula C14H15ClFN7 and a molecular weight of 335.77 g/mol. Its IUPAC name is N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine
PubChem CID4638651
Molecular FormulaC14H15ClFN7
Molecular Weight335.77 g/mol
Exact Mass335.11
IUPAC NameN'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine
SMILESNCCCNc1ncnc2c1nnn2Cc1c(F)cccc1Cl
InChIInChI=1S/C14H15ClFN7/c15-10-3-1-4-11(16)9(10)7-23-14-12(21-22-23)13(19-8-20-14)18-6-2-5-17/h1,3-4,8H,2,5-7,17H2,(H,18,19,20)
InChIKeyWYNLWAYMQFFFAU-UHFFFAOYSA-N
XLogP1.82
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-[(2,6-difluorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 19767697
5-[[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 3230927
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100
3-benzyl-N-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 43816104
3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-N-(pyridin-4-ylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 6487722
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 18554453
3-benzyl-N-(cyclopropylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 3228646
3-benzyl-N-[3-(dimethylphosphorylmethoxy)propyl]triazolo[4,5-d]pyrimidin-7-amine
CID 10833209
3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 1447169
9-[(2-chloro-6-fluorophenyl)methyl]purin-6-(15N)amine
CID 172677263
[1-[(2-chloro-6-fluorophenyl)methyl]-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94943519

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine (CID 4638651) is N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine is NCCCNc1ncnc2c1nnn2Cc1c(F)cccc1Cl.
What is the InChIKey of N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine?
The InChIKey is WYNLWAYMQFFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN7/c15-10-3-1-4-11(16)9(10)7-23-14-12(21-22-23)13(19-8-20-14)18-6-2-5-17/h1,3-4,8H,2,5-7,17H2,(H,18,19,20).
What are the key properties of N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine?
N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine has a molecular weight of 335.77 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2-chloro-6-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]propane-1,3-diamine is sourced from PubChem (CID 4638651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).