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

C24H37ClN6O3S — CID 3721243

IUPAC2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C24H37ClN6O3S/c1-18-16-30(9-10-31(18)23(33)19-5-3-2-4-6-19)21-15-20(25)27-24(28-21)35-17-22(32)26-7-8-29-11-13-34-14-12-29/h15,18-19H,2-14,16-17H2,1H3,(H,26,32)
InChIKeyCVDZUZVDLHIYJZ-UHFFFAOYSA-N
MW525.12 g/mol
LogP2.29
Rot. Bonds8

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

2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 3721243) has the molecular formula C24H37ClN6O3S and a molecular weight of 525.12 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID3721243
Molecular FormulaC24H37ClN6O3S
Molecular Weight525.12 g/mol
Exact Mass524.23
IUPAC Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C24H37ClN6O3S/c1-18-16-30(9-10-31(18)23(33)19-5-3-2-4-6-19)21-15-20(25)27-24(28-21)35-17-22(32)26-7-8-29-11-13-34-14-12-29/h15,18-19H,2-14,16-17H2,1H3,(H,26,32)
InChIKeyCVDZUZVDLHIYJZ-UHFFFAOYSA-N
XLogP2.29
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 4039517
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-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
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-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3921450
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide (CID 3721243) is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCN3CCOCC3)n2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is CVDZUZVDLHIYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN6O3S/c1-18-16-30(9-10-31(18)23(33)19-5-3-2-4-6-19)21-15-20(25)27-24(28-21)35-17-22(32)26-7-8-29-11-13-34-14-12-29/h15,18-19H,2-14,16-17H2,1H3,(H,26,32).
What are the key properties of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide?
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 525.12 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 3721243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).