5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine

C22H35ClN4O3S — CID 126693789

IUPAC5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine
SMILESC=C[C@@H](COCC1CCN(S(=O)(=O)CC)CC1)CC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H35ClN4O3S/c1-3-18(16-30-17-20-7-11-27(12-8-20)31(28,29)4-2)13-19-5-9-26(10-6-19)22-24-14-21(23)15-25-22/h3,14-15,18-20H,1,4-13,16-17H2,2H3/t18-/m1/s1
InChIKeyCCWKTLPVUVGSGN-GOSISDBHSA-N
MW471.07 g/mol
LogP3.62
Rot. Bonds10

About 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine (PubChem CID 126693789) has the molecular formula C22H35ClN4O3S and a molecular weight of 471.07 g/mol. Its IUPAC name is 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine
PubChem CID126693789
Molecular FormulaC22H35ClN4O3S
Molecular Weight471.07 g/mol
Exact Mass470.21
IUPAC Name5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine
SMILESC=C[C@@H](COCC1CCN(S(=O)(=O)CC)CC1)CC1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C22H35ClN4O3S/c1-3-18(16-30-17-20-7-11-27(12-8-20)31(28,29)4-2)13-19-5-9-26(10-6-19)22-24-14-21(23)15-25-22/h3,14-15,18-20H,1,4-13,16-17H2,2H3/t18-/m1/s1
InChIKeyCCWKTLPVUVGSGN-GOSISDBHSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.07
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine
CID 123326751
5-chloro-2-[4-[(1R)-2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 149056100
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 123773240
5-(2-methylpropyl)-2-[4-[3-[(1-propylsulfonylpiperidin-4-yl)methoxy]propyl]piperidin-1-yl]pyrimidine
CID 126694335
5-chloro-2-[4-[2-[2-[(1-propan-2-ylsulfanylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 126694034
5-chloro-2-[4-(3-methylbutan-2-yl)piperidin-1-yl]pyrimidine
CID 155179640
5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine
CID 123959617
2-chloro-5-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]pyrimidine
CID 140577363
5-chloro-2-[4-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
CID 66935168
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 126694219
1-[1-(5-chloropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627785
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol;cis-(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropane-1-carbaldehyde
CID 164988590

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine (CID 126693789) is 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine is C=C[C@@H](COCC1CCN(S(=O)(=O)CC)CC1)CC1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine?
The InChIKey is CCWKTLPVUVGSGN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35ClN4O3S/c1-3-18(16-30-17-20-7-11-27(12-8-20)31(28,29)4-2)13-19-5-9-26(10-6-19)22-24-14-21(23)15-25-22/h3,14-15,18-20H,1,4-13,16-17H2,2H3/t18-/m1/s1.
What are the key properties of 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine has a molecular weight of 471.07 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 126693789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).