2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

C25H43ClN6O2S — CID 42761527

IUPAC2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCCN(CC)CC)n2)CC1C
InChIInChI=1S/C25H43ClN6O2S/c1-6-9-12-24(34)32-15-14-31(17-20(32)5)22-16-21(26)28-25(29-22)35-18-23(33)27-19(4)11-10-13-30(7-2)8-3/h16,19-20H,6-15,17-18H2,1-5H3,(H,27,33)
InChIKeyGNSTYVWTMYSESJ-UHFFFAOYSA-N
MW527.18 g/mol
LogP4.08
Rot. Bonds14

About 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide

2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (PubChem CID 42761527) has the molecular formula C25H43ClN6O2S and a molecular weight of 527.18 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
PubChem CID42761527
Molecular FormulaC25H43ClN6O2S
Molecular Weight527.18 g/mol
Exact Mass526.29
IUPAC Name2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCCN(CC)CC)n2)CC1C
InChIInChI=1S/C25H43ClN6O2S/c1-6-9-12-24(34)32-15-14-31(17-20(32)5)22-16-21(26)28-25(29-22)35-18-23(33)27-19(4)11-10-13-30(7-2)8-3/h16,19-20H,6-15,17-18H2,1-5H3,(H,27,33)
InChIKeyGNSTYVWTMYSESJ-UHFFFAOYSA-N
XLogP4.08
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42763670
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-[(3S)-3-methyl-4-octanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2-diphenylethyl]acetamide
CID 98395982
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
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-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide (CID 42761527) is 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide is CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC(C)CCCN(CC)CC)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
The InChIKey is GNSTYVWTMYSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43ClN6O2S/c1-6-9-12-24(34)32-15-14-31(17-20(32)5)22-16-21(26)28-25(29-22)35-18-23(33)27-19(4)11-10-13-30(7-2)8-3/h16,19-20H,6-15,17-18H2,1-5H3,(H,27,33).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide?
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide has a molecular weight of 527.18 g/mol, XLogP of 4.08, 14 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-[5-(diethylamino)pentan-2-yl]acetamide is sourced from PubChem (CID 42761527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).