3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine

C27H24Cl2N8 — CID 143549060

IUPAC3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine
SMILESCN(CCc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1)Cc1cccnc1
InChIInChI=1S/C27H24Cl2N8/c1-36(17-19-4-3-12-31-15-19)13-11-18-7-9-20(10-8-18)21-14-22(26(30)32-16-21)27-33-34-35-37(27)24-6-2-5-23(28)25(24)29/h2-10,12,14-16H,11,13,17H2,1H3,(H2,30,32)
InChIKeyZKGSRMVMYPJRPF-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.35
Rot. Bonds8

About 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine

3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine (PubChem CID 143549060) has the molecular formula C27H24Cl2N8 and a molecular weight of 531.45 g/mol. Its IUPAC name is 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine
PubChem CID143549060
Molecular FormulaC27H24Cl2N8
Molecular Weight531.45 g/mol
Exact Mass530.15
IUPAC Name3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine
SMILESCN(CCc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1)Cc1cccnc1
InChIInChI=1S/C27H24Cl2N8/c1-36(17-19-4-3-12-31-15-19)13-11-18-7-9-20(10-8-18)21-14-22(26(30)32-16-21)27-33-34-35-37(27)24-6-2-5-23(28)25(24)29/h2-10,12,14-16H,11,13,17H2,1H3,(H2,30,32)
InChIKeyZKGSRMVMYPJRPF-UHFFFAOYSA-N
XLogP5.35
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine (CID 143549060) is 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine is CN(CCc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1)Cc1cccnc1.
What is the InChIKey of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine?
The InChIKey is ZKGSRMVMYPJRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N8/c1-36(17-19-4-3-12-31-15-19)13-11-18-7-9-20(10-8-18)21-14-22(26(30)32-16-21)27-33-34-35-37(27)24-6-2-5-23(28)25(24)29/h2-10,12,14-16H,11,13,17H2,1H3,(H2,30,32).
What are the key properties of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine?
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine has a molecular weight of 531.45 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 143549060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).