N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide

C22H28N6O2S — CID 155301826

IUPACN-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=NCCC(CC(CC#N)C2CCCC2)C=C1c1ncnc2[nH]ccc12
InChIInChI=1S/C22H28N6O2S/c1-31(29,30)28-22-19(20-18-8-11-24-21(18)27-14-26-20)13-15(7-10-25-22)12-17(6-9-23)16-4-2-3-5-16/h8,11,13-17H,2-7,10,12H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMDTIOIMFKSGAER-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.42
Rot. Bonds6

About N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide

N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide (PubChem CID 155301826) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide
PubChem CID155301826
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1=NCCC(CC(CC#N)C2CCCC2)C=C1c1ncnc2[nH]ccc12
InChIInChI=1S/C22H28N6O2S/c1-31(29,30)28-22-19(20-18-8-11-24-21(18)27-14-26-20)13-15(7-10-25-22)12-17(6-9-23)16-4-2-3-5-16/h8,11,13-17H,2-7,10,12H2,1H3,(H,25,28)(H,24,26,27)
InChIKeyMDTIOIMFKSGAER-UHFFFAOYSA-N
XLogP3.42
TPSA123.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide with MolForge

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Related Compounds

3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile
CID 138749939
(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
CID 158779191
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
4-[1-(4-fluorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile
CID 58180949
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide (CID 155301826) is N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide is CS(=O)(=O)NC1=NCCC(CC(CC#N)C2CCCC2)C=C1c1ncnc2[nH]ccc12.
What is the InChIKey of N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide?
The InChIKey is MDTIOIMFKSGAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-31(29,30)28-22-19(20-18-8-11-24-21(18)27-14-26-20)13-15(7-10-25-22)12-17(6-9-23)16-4-2-3-5-16/h8,11,13-17H,2-7,10,12H2,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide?
N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide is sourced from PubChem (CID 155301826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).