7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride

C25H25Cl3N6O — CID 68982457

IUPAC7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12.Cl
InChIInChI=1S/C25H24Cl2N6O.ClH/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33;/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32);1H
InChIKeySIXXREGQXAECCX-UHFFFAOYSA-N
MW531.88 g/mol
LogP6.34
Rot. Bonds7

About 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride

7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride (PubChem CID 68982457) has the molecular formula C25H25Cl3N6O and a molecular weight of 531.88 g/mol. Its IUPAC name is 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride.

Molecular Properties

Compound Name7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride
PubChem CID68982457
Molecular FormulaC25H25Cl3N6O
Molecular Weight531.88 g/mol
Exact Mass530.12
IUPAC Name7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride
SMILESCc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12.Cl
InChIInChI=1S/C25H24Cl2N6O.ClH/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33;/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32);1H
InChIKeySIXXREGQXAECCX-UHFFFAOYSA-N
XLogP6.34
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride?
The IUPAC name of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride (CID 68982457) is 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride.
What is the SMILES notation for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride?
The canonical SMILES for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride is Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccnc(OCCN4CCCC4)c3)nc12.Cl.
What is the InChIKey of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride?
The InChIKey is SIXXREGQXAECCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O.ClH/c1-16-13-17(23-19(26)5-4-6-20(23)27)14-21-24(16)30-25(32-31-21)29-18-7-8-28-22(15-18)34-12-11-33-9-2-3-10-33;/h4-8,13-15H,2-3,9-12H2,1H3,(H,28,29,30,32);1H.
What are the key properties of 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride?
7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride has a molecular weight of 531.88 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dichlorophenyl)-5-methyl-N-[2-(2-pyrrolidin-1-ylethoxy)-4-pyridinyl]-1,2,4-benzotriazin-3-amine;hydrochloride is sourced from PubChem (CID 68982457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).