4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile

C21H20ClN5OS — CID 11798261

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nncc3c(N4CCSCC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H20ClN5OS/c1-28-20-3-2-14(9-18(20)22)12-24-21-16-8-15(11-23)10-19(17(16)13-25-26-21)27-4-6-29-7-5-27/h2-3,8-10,13H,4-7,12H2,1H3,(H,24,26)
InChIKeyWUYMFXSNWYWQTF-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.33
Rot. Bonds5

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile (PubChem CID 11798261) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
PubChem CID11798261
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile
SMILESCOc1ccc(CNc2nncc3c(N4CCSCC4)cc(C#N)cc23)cc1Cl
InChIInChI=1S/C21H20ClN5OS/c1-28-20-3-2-14(9-18(20)22)12-24-21-16-8-15(11-23)10-19(17(16)13-25-26-21)27-4-6-29-7-5-27/h2-3,8-10,13H,4-7,12H2,1H3,(H,24,26)
InChIKeyWUYMFXSNWYWQTF-UHFFFAOYSA-N
XLogP4.33
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-nitrophthalazin-5-yl]piperidin-4-ol
CID 10814568
(3-chloro-4-methoxyphenyl)methyl-[7-cyano-5-(3,6-dihydro-2H-pyridin-1-yl)phthalazin-1-yl]azanium chloride
CID 10551169
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(4-oxo-1-pyridinyl)phthalazine-6-carbonitrile
CID 22004398
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[2-(hydroxymethyl)phenyl]phthalazine-6-carbonitrile
CID 22744631
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(3-(18F)fluoroazetidin-1-yl)-3-(hydroxymethyl)quinoline-6-carbonitrile
CID 171346719
8-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(morpholin-4-ylmethyl)quinoline-6-carbonitrile
CID 70009015
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile (CID 11798261) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile is COc1ccc(CNc2nncc3c(N4CCSCC4)cc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile?
The InChIKey is WUYMFXSNWYWQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-28-20-3-2-14(9-18(20)22)12-24-21-16-8-15(11-23)10-19(17(16)13-25-26-21)27-4-6-29-7-5-27/h2-3,8-10,13H,4-7,12H2,1H3,(H,24,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile has a molecular weight of 425.95 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-8-thiomorpholin-4-ylphthalazine-6-carbonitrile is sourced from PubChem (CID 11798261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).