1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride

C26H22Cl4N8 — CID 90664306

IUPAC1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride
SMILESCc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.Cl.Cl.Cl
InChIInChI=1S/C26H19ClN8.3ClH/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23;;;/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33);3*1H
InChIKeyONWNIWNJAJIPOS-UHFFFAOYSA-N
MW588.33 g/mol
LogP7.68
Rot. Bonds5

About 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride

1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride (PubChem CID 90664306) has the molecular formula C26H22Cl4N8 and a molecular weight of 588.33 g/mol. Its IUPAC name is 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride.

Molecular Properties

Compound Name1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride
PubChem CID90664306
Molecular FormulaC26H22Cl4N8
Molecular Weight588.33 g/mol
Exact Mass586.07
IUPAC Name1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride
SMILESCc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.Cl.Cl.Cl
InChIInChI=1S/C26H19ClN8.3ClH/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23;;;/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33);3*1H
InChIKeyONWNIWNJAJIPOS-UHFFFAOYSA-N
XLogP7.68
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.33
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride?
The IUPAC name of 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride (CID 90664306) is 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride.
What is the SMILES notation for 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride?
The canonical SMILES for 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride is Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.Cl.Cl.Cl.
What is the InChIKey of 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride?
The InChIKey is ONWNIWNJAJIPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN8.3ClH/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23;;;/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33);3*1H.
What are the key properties of 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride?
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride has a molecular weight of 588.33 g/mol, XLogP of 7.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline-1,5-diamine;trihydrochloride is sourced from PubChem (CID 90664306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).