6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

C12H15ClN4O2S — CID 167872151

IUPAC6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)C1CCCN(c2ncnc3[nH]c(Cl)cc23)C1
InChIInChI=1S/C12H15ClN4O2S/c1-20(18,19)8-3-2-4-17(6-8)12-9-5-10(13)16-11(9)14-7-15-12/h5,7-8H,2-4,6H2,1H3,(H,14,15,16)
InChIKeyXDTIXYOEKWTAIP-UHFFFAOYSA-N
MW314.80 g/mol
LogP1.62
Rot. Bonds2

About 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167872151) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167872151
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)C1CCCN(c2ncnc3[nH]c(Cl)cc23)C1
InChIInChI=1S/C12H15ClN4O2S/c1-20(18,19)8-3-2-4-17(6-8)12-9-5-10(13)16-11(9)14-7-15-12/h5,7-8H,2-4,6H2,1H3,(H,14,15,16)
InChIKeyXDTIXYOEKWTAIP-UHFFFAOYSA-N
XLogP1.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 138031312
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
6-methyl-4-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166333710
N-[(3R)-1-quinazolin-4-ylpiperidin-3-yl]methanesulfonamide
CID 36834296
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582682
N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide
CID 139577521
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
N-(1-quinazolin-4-ylpiperidin-3-yl)cyclopropanesulfonamide
CID 154829981
1-(6-chloroquinazolin-4-yl)-N-methylsulfanylpiperidin-3-amine
CID 142582714
1-(7-aminoquinazolin-4-yl)-N-methylpiperidine-3-carboxamide
CID 103194356
4-chloro-6-(3-hydroxypiperidin-1-yl)pyrimidine-5-carbaldehyde
CID 66336646
N-(1-quinazolin-4-ylpiperidin-3-yl)propane-2-sulfonamide
CID 175650317

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 167872151) is 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)C1CCCN(c2ncnc3[nH]c(Cl)cc23)C1.
What is the InChIKey of 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is XDTIXYOEKWTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S/c1-20(18,19)8-3-2-4-17(6-8)12-9-5-10(13)16-11(9)14-7-15-12/h5,7-8H,2-4,6H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 314.80 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-methylsulfonylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167872151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).