2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane

C20H20ClFN6 — CID 156821438

IUPAC2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane
SMILESCC.Cc1c(-c2ccccc2)nc(N)n2nc(Cc3ncc(F)cc3Cl)nc12
InChIInChI=1S/C18H14ClFN6.C2H6/c1-10-16(11-5-3-2-4-6-11)24-18(21)26-17(10)23-15(25-26)8-14-13(19)7-12(20)9-22-14;1-2/h2-7,9H,8H2,1H3,(H2,21,24);1-2H3
InChIKeyVLCAGROLFKEAFW-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.49
Rot. Bonds3

About 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane

2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane (PubChem CID 156821438) has the molecular formula C20H20ClFN6 and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane.

Molecular Properties

Compound Name2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane
PubChem CID156821438
Molecular FormulaC20H20ClFN6
Molecular Weight398.87 g/mol
Exact Mass398.14
IUPAC Name2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane
SMILESCC.Cc1c(-c2ccccc2)nc(N)n2nc(Cc3ncc(F)cc3Cl)nc12
InChIInChI=1S/C18H14ClFN6.C2H6/c1-10-16(11-5-3-2-4-6-11)24-18(21)26-17(10)23-15(25-26)8-14-13(19)7-12(20)9-22-14;1-2/h2-7,9H,8H2,1H3,(H2,21,24);1-2H3
InChIKeyVLCAGROLFKEAFW-UHFFFAOYSA-N
XLogP4.49
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 156821407
5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821431
2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490911
8-(2-chloro-6-methyl-4-pyridinyl)-2-[(3-fluoro-2-pyridinyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490611
7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-8-[2-(methylamino)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490637
3-[5-amino-8-bromo-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 139508800
5-fluoro-3-methyl-2-phenylpyridine
CID 46314858
6-[[5-amino-7-(4-fluorophenyl)-8-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl]pyridine-2-carbonitrile
CID 146490861
8-(2-chloro-6-methyl-4-pyridinyl)-2-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146387201
8-bromo-7-chloro-2-[(2,6-difluorophenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146443827
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708
8-[2-(difluoromethoxy)-6-methyl-4-pyridinyl]-2-[(3-fluoro-2-pyridinyl)methyl]-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 155210450

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane?
The IUPAC name of 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane (CID 156821438) is 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane.
What is the SMILES notation for 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane?
The canonical SMILES for 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane is CC.Cc1c(-c2ccccc2)nc(N)n2nc(Cc3ncc(F)cc3Cl)nc12.
What is the InChIKey of 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane?
The InChIKey is VLCAGROLFKEAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6.C2H6/c1-10-16(11-5-3-2-4-6-11)24-18(21)26-17(10)23-15(25-26)8-14-13(19)7-12(20)9-22-14;1-2/h2-7,9H,8H2,1H3,(H2,21,24);1-2H3.
What are the key properties of 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane?
2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane has a molecular weight of 398.87 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluoro-2-pyridinyl)methyl]-8-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;ethane is sourced from PubChem (CID 156821438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).