2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C36H28ClN11O — CID 146387214

IUPAC2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccccc6)nc(N)n5n4)c3)nc(N)n3ncnc23)cc1Cl
InChIInChI=1S/C36H28ClN11O/c1-19-14-25(15-20(2)42-19)29-30(21-8-5-4-6-9-21)43-36(39)48-34(29)45-32(46-48)24-11-7-10-23(16-24)31-28(22-12-13-27(49-3)26(37)17-22)33-40-18-41-47(33)35(38)44-31/h4-18H,1-3H3,(H2,38,44)(H2,39,43)
InChIKeyHURXYHGEYIUKTL-UHFFFAOYSA-N
MW666.15 g/mol
LogP6.74
Rot. Bonds6

About 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146387214) has the molecular formula C36H28ClN11O and a molecular weight of 666.15 g/mol. Its IUPAC name is 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146387214
Molecular FormulaC36H28ClN11O
Molecular Weight666.15 g/mol
Exact Mass665.22
IUPAC Name2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccccc6)nc(N)n5n4)c3)nc(N)n3ncnc23)cc1Cl
InChIInChI=1S/C36H28ClN11O/c1-19-14-25(15-20(2)42-19)29-30(21-8-5-4-6-9-21)43-36(39)48-34(29)45-32(46-48)24-11-7-10-23(16-24)31-28(22-12-13-27(49-3)26(37)17-22)33-40-18-41-47(33)35(38)44-31/h4-18H,1-3H3,(H2,38,44)(H2,39,43)
InChIKeyHURXYHGEYIUKTL-UHFFFAOYSA-N
XLogP6.74
TPSA160.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.15
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146387214) is 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccccc6)nc(N)n5n4)c3)nc(N)n3ncnc23)cc1Cl.
What is the InChIKey of 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is HURXYHGEYIUKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClN11O/c1-19-14-25(15-20(2)42-19)29-30(21-8-5-4-6-9-21)43-36(39)48-34(29)45-32(46-48)24-11-7-10-23(16-24)31-28(22-12-13-27(49-3)26(37)17-22)33-40-18-41-47(33)35(38)44-31/h4-18H,1-3H3,(H2,38,44)(H2,39,43).
What are the key properties of 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 666.15 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-8-(3-chloro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146387214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).