2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C24H30ClN5O2S — CID 5037082

IUPAC2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCC4)C(C)C3)n2)cc1
InChIInChI=1S/C24H30ClN5O2S/c1-16-7-9-19(10-8-16)26-22(31)15-33-24-27-20(25)13-21(28-24)29-11-12-30(17(2)14-29)23(32)18-5-3-4-6-18/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,26,31)
InChIKeyGPCJLBDEWHIYMU-UHFFFAOYSA-N
MW488.06 g/mol
LogP4.40
Rot. Bonds6

About 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 5037082) has the molecular formula C24H30ClN5O2S and a molecular weight of 488.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID5037082
Molecular FormulaC24H30ClN5O2S
Molecular Weight488.06 g/mol
Exact Mass487.18
IUPAC Name2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCC4)C(C)C3)n2)cc1
InChIInChI=1S/C24H30ClN5O2S/c1-16-7-9-19(10-8-16)26-22(31)15-33-24-27-20(25)13-21(28-24)29-11-12-30(17(2)14-29)23(32)18-5-3-4-6-18/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,26,31)
InChIKeyGPCJLBDEWHIYMU-UHFFFAOYSA-N
XLogP4.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.06
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 4041481
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 42754124
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 3643869
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 5037082) is 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CCCC4)C(C)C3)n2)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is GPCJLBDEWHIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2S/c1-16-7-9-19(10-8-16)26-22(31)15-33-24-27-20(25)13-21(28-24)29-11-12-30(17(2)14-29)23(32)18-5-3-4-6-18/h7-10,13,17-18H,3-6,11-12,14-15H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 488.06 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5037082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).