propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate

C20H31N5O4S — CID 25254703

IUPACpropan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(/C=C/c2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1
InChIInChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3/b5-4+
InChIKeyOJADLLNFKPRCTK-SNAWJCMRSA-N
MW437.57 g/mol
LogP1.83
Rot. Bonds5

About propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate

propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate (PubChem CID 25254703) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
PubChem CID25254703
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Namepropan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(/C=C/c2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1
InChIInChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3/b5-4+
InChIKeyOJADLLNFKPRCTK-SNAWJCMRSA-N
XLogP1.83
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate
CID 68731916
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
CID 135263313
2-[4-[(1-propan-2-yloxycarbonylpiperidin-4-yl)oxyamino]-3,6-dihydro-2H-pyridin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 123780052
tert-butyl 4-[(E)-2-(4-butan-2-ylphenyl)ethenyl]piperidine-1-carboxylate
CID 156725948
propan-2-yl 4-[(E)-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)prop-2-enyl]piperidine-1-carboxylate
CID 45274528
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
propan-2-yl 4-[[1-(3-fluoro-5-methylsulfonyl-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
CID 123592955
propan-2-yl 4-(6-ethyl-1-oxa-2-azacyclohexa-2,4,5-trien-3-yl)piperidine-1-carboxylate
CID 143733231
propan-2-yl 4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 59177825
propan-2-yl 4-[2-methyl-3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)amino]-3-oxopropyl]piperidine-1-carboxylate
CID 142782627
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate (CID 25254703) is propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(/C=C/c2cnc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
The InChIKey is OJADLLNFKPRCTK-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-16(2)29-20(26)24-8-6-17(7-9-24)4-5-18-14-21-19(22-15-18)23-10-12-25(13-11-23)30(3,27)28/h4-5,14-17H,6-13H2,1-3H3/b5-4+.
What are the key properties of propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate?
propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(E)-2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 25254703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).