N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine

C27H24ClN7O — CID 163606067

IUPACN-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine
SMILESCc1cc(Oc2ccnc(Nc3ccc(Cl)c(CCC4=NN=NC4)c3)c2)c(-c2ccccn2)nc1C
InChIInChI=1S/C27H24ClN7O/c1-17-13-25(27(32-18(17)2)24-5-3-4-11-29-24)36-22-10-12-30-26(15-22)33-20-8-9-23(28)19(14-20)6-7-21-16-31-35-34-21/h3-5,8-15H,6-7,16H2,1-2H3,(H,30,33)
InChIKeyHBWWYKNAAWNWML-UHFFFAOYSA-N
MW497.99 g/mol
LogP7.10
Rot. Bonds8

About N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine

N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine (PubChem CID 163606067) has the molecular formula C27H24ClN7O and a molecular weight of 497.99 g/mol. Its IUPAC name is N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine
PubChem CID163606067
Molecular FormulaC27H24ClN7O
Molecular Weight497.99 g/mol
Exact Mass497.17
IUPAC NameN-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine
SMILESCc1cc(Oc2ccnc(Nc3ccc(Cl)c(CCC4=NN=NC4)c3)c2)c(-c2ccccn2)nc1C
InChIInChI=1S/C27H24ClN7O/c1-17-13-25(27(32-18(17)2)24-5-3-4-11-29-24)36-22-10-12-30-26(15-22)33-20-8-9-23(28)19(14-20)6-7-21-16-31-35-34-21/h3-5,8-15H,6-7,16H2,1-2H3,(H,30,33)
InChIKeyHBWWYKNAAWNWML-UHFFFAOYSA-N
XLogP7.10
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine?
The IUPAC name of N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine (CID 163606067) is N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine.
What is the SMILES notation for N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine?
The canonical SMILES for N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine is Cc1cc(Oc2ccnc(Nc3ccc(Cl)c(CCC4=NN=NC4)c3)c2)c(-c2ccccn2)nc1C.
What is the InChIKey of N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine?
The InChIKey is HBWWYKNAAWNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O/c1-17-13-25(27(32-18(17)2)24-5-3-4-11-29-24)36-22-10-12-30-26(15-22)33-20-8-9-23(28)19(14-20)6-7-21-16-31-35-34-21/h3-5,8-15H,6-7,16H2,1-2H3,(H,30,33).
What are the key properties of N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine?
N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine has a molecular weight of 497.99 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-(4H-triazol-5-yl)ethyl]phenyl]-4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]pyridin-2-amine is sourced from PubChem (CID 163606067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).