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

C27H24Cl2N8 — CID 58180183

IUPAC3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine
SMILESCN(CCc1ccccn1)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N8/c1-36(14-12-21-5-2-3-13-31-21)17-18-8-10-19(11-9-18)20-15-22(26(30)32-16-20)27-33-34-35-37(27)24-7-4-6-23(28)25(24)29/h2-11,13,15-16H,12,14,17H2,1H3,(H2,30,32)
InChIKeyKCVRBUZGXNCSBF-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.35
Rot. Bonds8

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

3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine (PubChem CID 58180183) 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-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine
PubChem CID58180183
Molecular FormulaC27H24Cl2N8
Molecular Weight531.45 g/mol
Exact Mass530.15
IUPAC Name3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine
SMILESCN(CCc1ccccn1)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C27H24Cl2N8/c1-36(14-12-21-5-2-3-13-31-21)17-18-8-10-19(11-9-18)20-15-22(26(30)32-16-20)27-33-34-35-37(27)24-7-4-6-23(28)25(24)29/h2-11,13,15-16H,12,14,17H2,1H3,(H2,30,32)
InChIKeyKCVRBUZGXNCSBF-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-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine (CID 58180183) is 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine is CN(CCc1ccccn1)Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine?
The InChIKey is KCVRBUZGXNCSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N8/c1-36(14-12-21-5-2-3-13-31-21)17-18-8-10-19(11-9-18)20-15-22(26(30)32-16-20)27-33-34-35-37(27)24-7-4-6-23(28)25(24)29/h2-11,13,15-16H,12,14,17H2,1H3,(H2,30,32).
What are the key properties of 3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine?
3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-5-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]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-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 58180183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).