7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C19H18ClN5O2S — CID 141331042

IUPAC7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(S(=O)(=O)Cc2ccccc2)c2nc(Cl)nc(N3CCCCC3)c12
InChIInChI=1S/C19H18ClN5O2S/c20-19-22-17(24-9-5-2-6-10-24)16-15(11-21)12-25(18(16)23-19)28(26,27)13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-10,13H2
InChIKeyDEYUVZVDXFXRPU-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.32
Rot. Bonds4

About 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 141331042) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID141331042
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC Name7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1cn(S(=O)(=O)Cc2ccccc2)c2nc(Cl)nc(N3CCCCC3)c12
InChIInChI=1S/C19H18ClN5O2S/c20-19-22-17(24-9-5-2-6-10-24)16-15(11-21)12-25(18(16)23-19)28(26,27)13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-10,13H2
InChIKeyDEYUVZVDXFXRPU-UHFFFAOYSA-N
XLogP3.32
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 141331042) is 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1cn(S(=O)(=O)Cc2ccccc2)c2nc(Cl)nc(N3CCCCC3)c12.
What is the InChIKey of 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is DEYUVZVDXFXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c20-19-22-17(24-9-5-2-6-10-24)16-15(11-21)12-25(18(16)23-19)28(26,27)13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-10,13H2.
What are the key properties of 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 415.91 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-chloro-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 141331042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).