2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

C23H31ClN6O2S — CID 5136054

IUPAC2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CC1C
InChIInChI=1S/C23H31ClN6O2S/c1-3-4-8-22(32)30-13-12-29(15-17(30)2)20-14-19(24)27-23(28-20)33-16-21(31)26-11-9-18-7-5-6-10-25-18/h5-7,10,14,17H,3-4,8-9,11-13,15-16H2,1-2H3,(H,26,31)
InChIKeyCFFBZMRGWIGFRC-UHFFFAOYSA-N
MW491.06 g/mol
LogP3.20
Rot. Bonds10

About 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 5136054) has the molecular formula C23H31ClN6O2S and a molecular weight of 491.06 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID5136054
Molecular FormulaC23H31ClN6O2S
Molecular Weight491.06 g/mol
Exact Mass490.19
IUPAC Name2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CC1C
InChIInChI=1S/C23H31ClN6O2S/c1-3-4-8-22(32)30-13-12-29(15-17(30)2)20-14-19(24)27-23(28-20)33-16-21(31)26-11-9-18-7-5-6-10-25-18/h5-7,10,14,17H,3-4,8-9,11-13,15-16H2,1-2H3,(H,26,31)
InChIKeyCFFBZMRGWIGFRC-UHFFFAOYSA-N
XLogP3.20
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.06
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[4-(3,3-dimethylbutanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 4015112
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 3889884
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4285305
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625
4-[6-chloro-2-[2-(hexylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 5181588

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (CID 5136054) is 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is CFFBZMRGWIGFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O2S/c1-3-4-8-22(32)30-13-12-29(15-17(30)2)20-14-19(24)27-23(28-20)33-16-21(31)26-11-9-18-7-5-6-10-25-18/h5-7,10,14,17H,3-4,8-9,11-13,15-16H2,1-2H3,(H,26,31).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 491.06 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 5136054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).