ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

C23H32N4O4S — CID 93148069

IUPACethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCCN(C)c1cc(C)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)o2)n1
InChIInChI=1S/C23H32N4O4S/c1-5-11-26(4)20-13-16(3)24-23(25-20)32-15-18-9-10-19(31-18)21(28)27-12-7-8-17(14-27)22(29)30-6-2/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3/t17-/m1/s1
InChIKeyUAXPROYOGIHPJP-QGZVFWFLSA-N
MW460.60 g/mol
LogP3.93
Rot. Bonds9

About ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 93148069) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
PubChem CID93148069
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCCN(C)c1cc(C)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)o2)n1
InChIInChI=1S/C23H32N4O4S/c1-5-11-26(4)20-13-16(3)24-23(25-20)32-15-18-9-10-19(31-18)21(28)27-12-7-8-17(14-27)22(29)30-6-2/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3/t17-/m1/s1
InChIKeyUAXPROYOGIHPJP-QGZVFWFLSA-N
XLogP3.93
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
ethyl (3R)-1-[4-[[4-[methyl(propyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 93148015
ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
CID 81338389
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 15993081
methyl 2-[1-[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidin-4-yl]acetate
CID 71707279
ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753712
ethyl (3S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 81338249
ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 83273979

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate (CID 93148069) is ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is CCCN(C)c1cc(C)nc(SCc2ccc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)o2)n1.
What is the InChIKey of ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is UAXPROYOGIHPJP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-5-11-26(4)20-13-16(3)24-23(25-20)32-15-18-9-10-19(31-18)21(28)27-12-7-8-17(14-27)22(29)30-6-2/h9-10,13,17H,5-8,11-12,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 93148069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).