5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C38H41F3N10O4 — CID 145077930

IUPAC5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(F)c(CNc2nc3nc(CCOc4ccc(CNc5nc6nc(C(F)F)cc(C7CCOCC7)n6n5)cc4)cc(C4CCOCC4)n3n2)c1
InChIInChI=1S/C38H41F3N10O4/c1-52-29-6-7-30(39)26(18-29)22-43-36-46-37-44-27(19-32(50(37)49-36)24-8-13-53-14-9-24)12-17-55-28-4-2-23(3-5-28)21-42-35-47-38-45-31(34(40)41)20-33(51(38)48-35)25-10-15-54-16-11-25/h2-7,18-20,24-25,34H,8-17,21-22H2,1H3,(H,42,48)(H,43,49)
InChIKeyZEQGIJZWWBTWPS-UHFFFAOYSA-N
MW758.81 g/mol
LogP6.28
Rot. Bonds14

About 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 145077930) has the molecular formula C38H41F3N10O4 and a molecular weight of 758.81 g/mol. Its IUPAC name is 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID145077930
Molecular FormulaC38H41F3N10O4
Molecular Weight758.81 g/mol
Exact Mass758.33
IUPAC Name5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(F)c(CNc2nc3nc(CCOc4ccc(CNc5nc6nc(C(F)F)cc(C7CCOCC7)n6n5)cc4)cc(C4CCOCC4)n3n2)c1
InChIInChI=1S/C38H41F3N10O4/c1-52-29-6-7-30(39)26(18-29)22-43-36-46-37-44-27(19-32(50(37)49-36)24-8-13-53-14-9-24)12-17-55-28-4-2-23(3-5-28)21-42-35-47-38-45-31(34(40)41)20-33(51(38)48-35)25-10-15-54-16-11-25/h2-7,18-20,24-25,34H,8-17,21-22H2,1H3,(H,42,48)(H,43,49)
InChIKeyZEQGIJZWWBTWPS-UHFFFAOYSA-N
XLogP6.28
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Related Compounds

5-[4-(Benzyloxy)phenyl]-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 1265083
3-[4-[3-Fluoro-5-(2-pyridin-3-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694740
3-[4-[3-Fluoro-5-(2-pyridin-2-ylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694840
US10239882, Example 30
CID 121320007
US10239882, Example 45
CID 121320011
US10239882, Example 50
CID 121320029
US10239882, Example 32
CID 121320157
US10239882, Example 55
CID 121320170
US10239882, Example 25
CID 121320172
US10239882, Example 22
CID 121320213
US10239882, Example 29
CID 121320267
US10239882, Example 15
CID 121320279

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 145077930) is 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(F)c(CNc2nc3nc(CCOc4ccc(CNc5nc6nc(C(F)F)cc(C7CCOCC7)n6n5)cc4)cc(C4CCOCC4)n3n2)c1.
What is the InChIKey of 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is ZEQGIJZWWBTWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N10O4/c1-52-29-6-7-30(39)26(18-29)22-43-36-46-37-44-27(19-32(50(37)49-36)24-8-13-53-14-9-24)12-17-55-28-4-2-23(3-5-28)21-42-35-47-38-45-31(34(40)41)20-33(51(38)48-35)25-10-15-54-16-11-25/h2-7,18-20,24-25,34H,8-17,21-22H2,1H3,(H,42,48)(H,43,49).
What are the key properties of 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 758.81 g/mol, XLogP of 6.28, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[[5-(difluoromethyl)-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]methyl]phenoxy]ethyl]-N-[(2-fluoro-5-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 145077930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).