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

C42H35F3N12 — CID 146387349

IUPAC7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3nc(C4CC4c4cccc(-c5nc(N)n6nc(C7CC7)nc6c5-c5cc(C)nc(C(F)(F)F)c5)c4)nc23)cc(C)n1
InChIInChI=1S/C42H35F3N12/c1-20-14-27(15-21(2)48-20)32-34(23-8-5-4-6-9-23)50-40(46)57-39(32)53-37(55-57)30-19-29(30)25-10-7-11-26(17-25)35-33(28-16-22(3)49-31(18-28)42(43,44)45)38-52-36(24-12-13-24)54-56(38)41(47)51-35/h4-11,14-18,24,29-30H,12-13,19H2,1-3H3,(H2,46,50)(H2,47,51)
InChIKeyDNMHZYJJDKNCES-UHFFFAOYSA-N
MW764.82 g/mol
LogP8.28
Rot. Bonds7

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

7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146387349) has the molecular formula C42H35F3N12 and a molecular weight of 764.82 g/mol. Its IUPAC name is 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146387349
Molecular FormulaC42H35F3N12
Molecular Weight764.82 g/mol
Exact Mass764.31
IUPAC Name7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3nc(C4CC4c4cccc(-c5nc(N)n6nc(C7CC7)nc6c5-c5cc(C)nc(C(F)(F)F)c5)c4)nc23)cc(C)n1
InChIInChI=1S/C42H35F3N12/c1-20-14-27(15-21(2)48-20)32-34(23-8-5-4-6-9-23)50-40(46)57-39(32)53-37(55-57)30-19-29(30)25-10-7-11-26(17-25)35-33(28-16-22(3)49-31(18-28)42(43,44)45)38-52-36(24-12-13-24)54-56(38)41(47)51-35/h4-11,14-18,24,29-30H,12-13,19H2,1-3H3,(H2,46,50)(H2,47,51)
InChIKeyDNMHZYJJDKNCES-UHFFFAOYSA-N
XLogP8.28
TPSA163.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.82
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[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 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146387349) is 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccccc3)nc(N)n3nc(C4CC4c4cccc(-c5nc(N)n6nc(C7CC7)nc6c5-c5cc(C)nc(C(F)(F)F)c5)c4)nc23)cc(C)n1.
What is the InChIKey of 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is DNMHZYJJDKNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N12/c1-20-14-27(15-21(2)48-20)32-34(23-8-5-4-6-9-23)50-40(46)57-39(32)53-37(55-57)30-19-29(30)25-10-7-11-26(17-25)35-33(28-16-22(3)49-31(18-28)42(43,44)45)38-52-36(24-12-13-24)54-56(38)41(47)51-35/h4-11,14-18,24,29-30H,12-13,19H2,1-3H3,(H2,46,50)(H2,47,51).
What are the key properties of 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 764.82 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]cyclopropyl]phenyl]-2-cyclopropyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).