2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide

C25H33ClN6O4S — CID 3921450

IUPAC2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCOCC4)n3)CC2C)c1
InChIInChI=1S/C25H33ClN6O4S/c1-18-16-31(8-9-32(18)24(34)19-4-3-5-20(14-19)35-2)22-15-21(26)28-25(29-22)37-17-23(33)27-6-7-30-10-12-36-13-11-30/h3-5,14-15,18H,6-13,16-17H2,1-2H3,(H,27,33)
InChIKeyJTDLYPNAWURMGH-UHFFFAOYSA-N
MW549.10 g/mol
LogP2.03
Rot. Bonds9

About 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide

2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 3921450) has the molecular formula C25H33ClN6O4S and a molecular weight of 549.10 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID3921450
Molecular FormulaC25H33ClN6O4S
Molecular Weight549.10 g/mol
Exact Mass548.20
IUPAC Name2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCOc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCOCC4)n3)CC2C)c1
InChIInChI=1S/C25H33ClN6O4S/c1-18-16-31(8-9-32(18)24(34)19-4-3-5-20(14-19)35-2)22-15-21(26)28-25(29-22)37-17-23(33)27-6-7-30-10-12-36-13-11-30/h3-5,14-15,18H,6-13,16-17H2,1-2H3,(H,27,33)
InChIKeyJTDLYPNAWURMGH-UHFFFAOYSA-N
XLogP2.03
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.10
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3339329
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 5205102
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
4-[6-chloro-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-(2,3-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5243591
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
4-[6-chloro-2-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761661

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (CID 3921450) is 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is COc1cccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)NCCN4CCOCC4)n3)CC2C)c1.
What is the InChIKey of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is JTDLYPNAWURMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O4S/c1-18-16-31(8-9-32(18)24(34)19-4-3-5-20(14-19)35-2)22-15-21(26)28-25(29-22)37-17-23(33)27-6-7-30-10-12-36-13-11-30/h3-5,14-15,18H,6-13,16-17H2,1-2H3,(H,27,33).
What are the key properties of 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 549.10 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 3921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).