[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C20H25ClN6O4S — CID 74539655

IUPAC[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C20H25ClN6O4S/c1-32(29,30)27-8-6-26(7-9-27)19(28)15-2-4-16(5-3-15)22-20-23-17(21)14-18(24-20)25-10-12-31-13-11-25/h2-5,14H,6-13H2,1H3,(H,22,23,24)
InChIKeyYMKCDFIFBXRKIY-UHFFFAOYSA-N
MW480.98 g/mol
LogP1.43
Rot. Bonds5

About [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 74539655) has the molecular formula C20H25ClN6O4S and a molecular weight of 480.98 g/mol. Its IUPAC name is [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID74539655
Molecular FormulaC20H25ClN6O4S
Molecular Weight480.98 g/mol
Exact Mass480.13
IUPAC Name[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C20H25ClN6O4S/c1-32(29,30)27-8-6-26(7-9-27)19(28)15-2-4-16(5-3-15)22-20-23-17(21)14-18(24-20)25-10-12-31-13-11-25/h2-5,14H,6-13H2,1H3,(H,22,23,24)
InChIKeyYMKCDFIFBXRKIY-UHFFFAOYSA-N
XLogP1.43
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 87606299
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
(4-chlorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267909
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59333839
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
1-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122340897
(4-bromophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748441
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 122348444
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
6-chloro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 121468961
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 74539655) is [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2)CC1.
What is the InChIKey of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YMKCDFIFBXRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O4S/c1-32(29,30)27-8-6-26(7-9-27)19(28)15-2-4-16(5-3-15)22-20-23-17(21)14-18(24-20)25-10-12-31-13-11-25/h2-5,14H,6-13H2,1H3,(H,22,23,24).
What are the key properties of [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 480.98 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 74539655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).