4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine

C29H21N5OS — CID 90114157

IUPAC4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine
SMILESCOc1cccc(-c2nnc(Nc3ccc(Sc4ccnc5ccccc45)cc3)c3ccccc23)n1
InChIInChI=1S/C29H21N5OS/c1-35-27-12-6-11-25(32-27)28-21-7-2-3-8-22(21)29(34-33-28)31-19-13-15-20(16-14-19)36-26-17-18-30-24-10-5-4-9-23(24)26/h2-18H,1H3,(H,31,34)
InChIKeyPNJMPSGNHKGTFC-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.14
Rot. Bonds6

About 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine

4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine (PubChem CID 90114157) has the molecular formula C29H21N5OS and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine
PubChem CID90114157
Molecular FormulaC29H21N5OS
Molecular Weight487.59 g/mol
Exact Mass487.15
IUPAC Name4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine
SMILESCOc1cccc(-c2nnc(Nc3ccc(Sc4ccnc5ccccc45)cc3)c3ccccc23)n1
InChIInChI=1S/C29H21N5OS/c1-35-27-12-6-11-25(32-27)28-21-7-2-3-8-22(21)29(34-33-28)31-19-13-15-20(16-14-19)36-26-17-18-30-24-10-5-4-9-23(24)26/h2-18H,1H3,(H,31,34)
InChIKeyPNJMPSGNHKGTFC-UHFFFAOYSA-N
XLogP7.14
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine?
The IUPAC name of 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine (CID 90114157) is 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine.
What is the SMILES notation for 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine?
The canonical SMILES for 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine is COc1cccc(-c2nnc(Nc3ccc(Sc4ccnc5ccccc45)cc3)c3ccccc23)n1.
What is the InChIKey of 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine?
The InChIKey is PNJMPSGNHKGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5OS/c1-35-27-12-6-11-25(32-27)28-21-7-2-3-8-22(21)29(34-33-28)31-19-13-15-20(16-14-19)36-26-17-18-30-24-10-5-4-9-23(24)26/h2-18H,1H3,(H,31,34).
What are the key properties of 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine?
4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine has a molecular weight of 487.59 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine is sourced from PubChem (CID 90114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).