N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide

C14H21N5O2S — CID 167752412

IUPACN-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(C)(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H21N5O2S/c1-3-6-22(20,21)19-10-7-14(2,8-10)18-13-11-4-5-15-12(11)16-9-17-13/h4-5,9-10,19H,3,6-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyVUDQWWCKZQIMTH-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.62
Rot. Bonds6

About N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide

N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide (PubChem CID 167752412) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide
PubChem CID167752412
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC NameN-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CC(C)(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C14H21N5O2S/c1-3-6-22(20,21)19-10-7-14(2,8-10)18-13-11-4-5-15-12(11)16-9-17-13/h4-5,9-10,19H,3,6-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyVUDQWWCKZQIMTH-UHFFFAOYSA-N
XLogP1.62
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-3-methyl-1-prop-2-enylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 151798997
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
(2R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol
CID 175667937
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 150410302
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 142782028
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N-cyclobutyl-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 59252667
N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]prop-2-ene-1-sulfonamide
CID 175807806
ethane;N-[3-(10-hydroxy-5,7,11,12-tetraza-10-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]propane-1-sulfonamide
CID 155724250
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide?
The IUPAC name of N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide (CID 167752412) is N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CC(C)(Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide?
The InChIKey is VUDQWWCKZQIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)19-10-7-14(2,8-10)18-13-11-4-5-15-12(11)16-9-17-13/h4-5,9-10,19H,3,6-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide?
N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide has a molecular weight of 323.42 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutyl]propane-1-sulfonamide is sourced from PubChem (CID 167752412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).