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

C37H31FN12O2 — CID 146387348

IUPAC2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1cc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccc(F)cc6OC)nc(N)n5n4)c3)nc(N)n3ncnc23)cc(C)n1
InChIInChI=1S/C37H31FN12O2/c1-18-11-23(12-19(2)43-18)30-32(26-10-9-25(38)16-27(26)51-4)46-37(40)50-35(30)47-33(48-50)22-8-6-7-21(14-22)31-29(24-13-20(3)44-28(15-24)52-5)34-41-17-42-49(34)36(39)45-31/h6-17H,1-5H3,(H2,39,45)(H2,40,46)
InChIKeyQAQPIDCEFAGORZ-UHFFFAOYSA-N
MW694.74 g/mol
LogP5.93
Rot. Bonds7

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

2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146387348) has the molecular formula C37H31FN12O2 and a molecular weight of 694.74 g/mol. Its IUPAC name is 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146387348
Molecular FormulaC37H31FN12O2
Molecular Weight694.74 g/mol
Exact Mass694.27
IUPAC Name2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1cc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccc(F)cc6OC)nc(N)n5n4)c3)nc(N)n3ncnc23)cc(C)n1
InChIInChI=1S/C37H31FN12O2/c1-18-11-23(12-19(2)43-18)30-32(26-10-9-25(38)16-27(26)51-4)46-37(40)50-35(30)47-33(48-50)22-8-6-7-21(14-22)31-29(24-13-20(3)44-28(15-24)52-5)34-41-17-42-49(34)36(39)45-31/h6-17H,1-5H3,(H2,39,45)(H2,40,46)
InChIKeyQAQPIDCEFAGORZ-UHFFFAOYSA-N
XLogP5.93
TPSA182.44 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.74
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[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-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146387348) is 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1cc(-c2c(-c3cccc(-c4nc5c(-c6cc(C)nc(C)c6)c(-c6ccc(F)cc6OC)nc(N)n5n4)c3)nc(N)n3ncnc23)cc(C)n1.
What is the InChIKey of 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is QAQPIDCEFAGORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN12O2/c1-18-11-23(12-19(2)43-18)30-32(26-10-9-25(38)16-27(26)51-4)46-37(40)50-35(30)47-33(48-50)22-8-6-7-21(14-22)31-29(24-13-20(3)44-28(15-24)52-5)34-41-17-42-49(34)36(39)45-31/h6-17H,1-5H3,(H2,39,45)(H2,40,46).
What are the key properties of 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 694.74 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-8-(2-methoxy-6-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluoro-2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146387348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).