ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate

C24H36ClN5O4S — CID 4641142

IUPACethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(=O)OCC)CC3)n2)CC1C
InChIInChI=1S/C24H36ClN5O4S/c1-4-6-7-21(31)30-13-12-29(15-17(30)3)20-14-19(25)26-24(27-20)35-16-22(32)28-10-8-18(9-11-28)23(33)34-5-2/h14,17-18H,4-13,15-16H2,1-3H3
InChIKeyCWSOXAOBJUDCBE-UHFFFAOYSA-N
MW526.10 g/mol
LogP3.25
Rot. Bonds9

About ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate

ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate (PubChem CID 4641142) has the molecular formula C24H36ClN5O4S and a molecular weight of 526.10 g/mol. Its IUPAC name is ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
PubChem CID4641142
Molecular FormulaC24H36ClN5O4S
Molecular Weight526.10 g/mol
Exact Mass525.22
IUPAC Nameethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
SMILESCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(=O)OCC)CC3)n2)CC1C
InChIInChI=1S/C24H36ClN5O4S/c1-4-6-7-21(31)30-13-12-29(15-17(30)3)20-14-19(25)26-24(27-20)35-16-22(32)28-10-8-18(9-11-28)23(33)34-5-2/h14,17-18H,4-13,15-16H2,1-3H3
InChIKeyCWSOXAOBJUDCBE-UHFFFAOYSA-N
XLogP3.25
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.10
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
CID 98392733
1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42761556
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-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
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-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3674153
4-[6-chloro-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
CID 3586441
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate (CID 4641142) is ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate is CCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(=O)OCC)CC3)n2)CC1C.
What is the InChIKey of ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
The InChIKey is CWSOXAOBJUDCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O4S/c1-4-6-7-21(31)30-13-12-29(15-17(30)3)20-14-19(25)26-24(27-20)35-16-22(32)28-10-8-18(9-11-28)23(33)34-5-2/h14,17-18H,4-13,15-16H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate has a molecular weight of 526.10 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 4641142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).