3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

C25H19ClN6 — CID 67437125

IUPAC3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCc1ccc2c(N)nc(-c3cccc(Cl)c3)cc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C25H19ClN6/c1-15-7-8-18-20(13-22(31-24(18)27)16-4-2-5-17(26)12-16)23(15)32-25-19(6-3-10-29-25)21-9-11-28-14-30-21/h2-14H,1H3,(H2,27,31)(H,29,32)
InChIKeyFEABSOYRLQCNAH-UHFFFAOYSA-N
MW438.92 g/mol
LogP6.04
Rot. Bonds4

About 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (PubChem CID 67437125) has the molecular formula C25H19ClN6 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
PubChem CID67437125
Molecular FormulaC25H19ClN6
Molecular Weight438.92 g/mol
Exact Mass438.14
IUPAC Name3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCc1ccc2c(N)nc(-c3cccc(Cl)c3)cc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C25H19ClN6/c1-15-7-8-18-20(13-22(31-24(18)27)16-4-2-5-17(26)12-16)23(15)32-25-19(6-3-10-29-25)21-9-11-28-14-30-21/h2-14H,1H3,(H2,27,31)(H,29,32)
InChIKeyFEABSOYRLQCNAH-UHFFFAOYSA-N
XLogP6.04
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The IUPAC name of 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (CID 67437125) is 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.
What is the SMILES notation for 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The canonical SMILES for 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is Cc1ccc2c(N)nc(-c3cccc(Cl)c3)cc2c1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The InChIKey is FEABSOYRLQCNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6/c1-15-7-8-18-20(13-22(31-24(18)27)16-4-2-5-17(26)12-16)23(15)32-25-19(6-3-10-29-25)21-9-11-28-14-30-21/h2-14H,1H3,(H2,27,31)(H,29,32).
What are the key properties of 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine has a molecular weight of 438.92 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 67437125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).