4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide

C27H20ClN5OS — CID 91180825

IUPAC4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(CSc2ccc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)cc2)ccn1
InChIInChI=1S/C27H20ClN5OS/c28-19-7-5-18(6-8-19)25-22-3-1-2-4-23(22)27(33-32-25)31-20-9-11-21(12-10-20)35-16-17-13-14-30-24(15-17)26(29)34/h1-15H,16H2,(H2,29,34)(H,31,33)
InChIKeyZRJRLVRZMNHMLN-UHFFFAOYSA-N
MW498.01 g/mol
LogP6.48
Rot. Bonds7

About 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide

4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide (PubChem CID 91180825) has the molecular formula C27H20ClN5OS and a molecular weight of 498.01 g/mol. Its IUPAC name is 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
PubChem CID91180825
Molecular FormulaC27H20ClN5OS
Molecular Weight498.01 g/mol
Exact Mass497.11
IUPAC Name4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(CSc2ccc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)cc2)ccn1
InChIInChI=1S/C27H20ClN5OS/c28-19-7-5-18(6-8-19)25-22-3-1-2-4-23(22)27(33-32-25)31-20-9-11-21(12-10-20)35-16-17-13-14-30-24(15-17)26(29)34/h1-15H,16H2,(H2,29,34)(H,31,33)
InChIKeyZRJRLVRZMNHMLN-UHFFFAOYSA-N
XLogP6.48
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide
CID 3422996
4-(4-chlorophenyl)-N-[4-[(6-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
CID 90113778
ethane;4-ethylpyridine-2-carboxamide;methane;1-(4-methylanilino)isoquinolin-4-ol
CID 143560062
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
N'-[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]pyridine-2-carbohydrazide
CID 24537705
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
4-[(3,5-dichlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 112736376
4-[4-[(4-phenylphthalazin-1-yl)amino]phenyl]sulfanylquinoline-7-carbonitrile
CID 67317431

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide (CID 91180825) is 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide is NC(=O)c1cc(CSc2ccc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)cc2)ccn1.
What is the InChIKey of 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide?
The InChIKey is ZRJRLVRZMNHMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5OS/c28-19-7-5-18(6-8-19)25-22-3-1-2-4-23(22)27(33-32-25)31-20-9-11-21(12-10-20)35-16-17-13-14-30-24(15-17)26(29)34/h1-15H,16H2,(H2,29,34)(H,31,33).
What are the key properties of 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide?
4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide has a molecular weight of 498.01 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91180825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).