5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine

C21H29ClN4O3S — CID 123326751

IUPAC5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)N1CCC(COCC2C#CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C21H29ClN4O3S/c1-30(27,28)26-10-4-16(5-11-26)14-29-15-18-2-3-20(18)17-6-8-25(9-7-17)21-23-12-19(22)13-24-21/h12-13,16-18,20H,4-11,14-15H2,1H3
InChIKeyPSFGYHHAVIVEEO-UHFFFAOYSA-N
MW453.01 g/mol
LogP2.28
Rot. Bonds7

About 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine

5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine (PubChem CID 123326751) has the molecular formula C21H29ClN4O3S and a molecular weight of 453.01 g/mol. Its IUPAC name is 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine
PubChem CID123326751
Molecular FormulaC21H29ClN4O3S
Molecular Weight453.01 g/mol
Exact Mass452.16
IUPAC Name5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine
SMILESCS(=O)(=O)N1CCC(COCC2C#CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1
InChIInChI=1S/C21H29ClN4O3S/c1-30(27,28)26-10-4-16(5-11-26)14-29-15-18-2-3-20(18)17-6-8-25(9-7-17)21-23-12-19(22)13-24-21/h12-13,16-18,20H,4-11,14-15H2,1H3
InChIKeyPSFGYHHAVIVEEO-UHFFFAOYSA-N
XLogP2.28
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[4-(4-ethylcyclobut-2-yn-1-yl)piperidin-1-yl]pyrimidine
CID 123959617
5-chloro-2-[4-[(2S)-2-[(1-ethylsulfonylpiperidin-4-yl)methoxymethyl]but-3-enyl]piperidin-1-yl]pyrimidine
CID 126693789
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
7-(5-chloropyrimidin-2-yl)-9-[5-fluoro-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 53237761
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-[[2-[(4-methylsulfonylphenoxy)methyl]cyclopropyl]methyl]piperidin-1-yl]pyrimidine
CID 66935168
4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl]-2,6-dimethylmorpholine
CID 133338581
5-chloro-2-[4-[2-[2-[[1-(3,3,3-trifluoropropylsulfinyl)piperidin-4-yl]methoxy]ethyl]cyclopropyl]piperidin-1-yl]pyrimidine
CID 126694219
5-chloro-2-[4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]cyclohexyl]piperazin-1-yl]pyrimidine
CID 66561979
[(1R,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methanol
CID 89484385
2-chloro-5-[1-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]pyrimidine
CID 140577363

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine (CID 123326751) is 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine is CS(=O)(=O)N1CCC(COCC2C#CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1.
What is the InChIKey of 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine?
The InChIKey is PSFGYHHAVIVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3S/c1-30(27,28)26-10-4-16(5-11-26)14-29-15-18-2-3-20(18)17-6-8-25(9-7-17)21-23-12-19(22)13-24-21/h12-13,16-18,20H,4-11,14-15H2,1H3.
What are the key properties of 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine?
5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine has a molecular weight of 453.01 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-[4-[(1-methylsulfonylpiperidin-4-yl)methoxymethyl]cyclobut-2-yn-1-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 123326751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).