2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

C20H18ClF2N7O — CID 10138502

IUPAC2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCOc1ccc(Cl)cc1Nc1nc2nc(C)cc(NCC(F)(F)c3ccccn3)n2n1
InChIInChI=1S/C20H18ClF2N7O/c1-12-9-17(25-11-20(22,23)16-5-3-4-8-24-16)30-19(26-12)28-18(29-30)27-14-10-13(21)6-7-15(14)31-2/h3-10,25H,11H2,1-2H3,(H,27,29)
InChIKeyMCBNODDZIGIKEF-UHFFFAOYSA-N
MW445.86 g/mol
LogP4.44
Rot. Bonds7

About 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 10138502) has the molecular formula C20H18ClF2N7O and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
PubChem CID10138502
Molecular FormulaC20H18ClF2N7O
Molecular Weight445.86 g/mol
Exact Mass445.12
IUPAC Name2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCOc1ccc(Cl)cc1Nc1nc2nc(C)cc(NCC(F)(F)c3ccccn3)n2n1
InChIInChI=1S/C20H18ClF2N7O/c1-12-9-17(25-11-20(22,23)16-5-3-4-8-24-16)30-19(26-12)28-18(29-30)27-14-10-13(21)6-7-15(14)31-2/h3-10,25H,11H2,1-2H3,(H,27,29)
InChIKeyMCBNODDZIGIKEF-UHFFFAOYSA-N
XLogP4.44
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine (CID 10138502) is 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is COc1ccc(Cl)cc1Nc1nc2nc(C)cc(NCC(F)(F)c3ccccn3)n2n1.
What is the InChIKey of 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
The InChIKey is MCBNODDZIGIKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N7O/c1-12-9-17(25-11-20(22,23)16-5-3-4-8-24-16)30-19(26-12)28-18(29-30)27-14-10-13(21)6-7-15(14)31-2/h3-10,25H,11H2,1-2H3,(H,27,29).
What are the key properties of 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine?
2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 445.86 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methoxyphenyl)-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 10138502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).