[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate

C21H27N5O5S2 — CID 175101274

IUPAC[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate
SMILESCCCS(=O)(=O)N(OS(=O)(=O)c1ccc(C)cc1)C1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H27N5O5S2/c1-4-11-32(27,28)26(31-33(29,30)18-7-5-15(2)6-8-18)17-12-16(13-17)25(3)21-19-9-10-22-20(19)23-14-24-21/h5-10,14,16-17H,4,11-13H2,1-3H3,(H,22,23,24)
InChIKeyZBSMHOQFVBZIKF-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.60
Rot. Bonds9

About [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate

[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate (PubChem CID 175101274) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate
PubChem CID175101274
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate
SMILESCCCS(=O)(=O)N(OS(=O)(=O)c1ccc(C)cc1)C1CC(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H27N5O5S2/c1-4-11-32(27,28)26(31-33(29,30)18-7-5-15(2)6-8-18)17-12-16(13-17)25(3)21-19-9-10-22-20(19)23-14-24-21/h5-10,14,16-17H,4,11-13H2,1-3H3,(H,22,23,24)
InChIKeyZBSMHOQFVBZIKF-UHFFFAOYSA-N
XLogP2.60
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868847
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
3-(2-hydroxyethyl)-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]benzenesulfonamide
CID 90356997
N-methyl-N-[4-[3-(4-methylphenyl)propylsulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58533364
N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-methyl-N-[4-[[(4-methylphenyl)methylsulfonimidoyl]methyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 163826512

Frequently Asked Questions

What is the IUPAC name of [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate?
The IUPAC name of [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate (CID 175101274) is [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate?
The canonical SMILES for [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate is CCCS(=O)(=O)N(OS(=O)(=O)c1ccc(C)cc1)C1CC(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate?
The InChIKey is ZBSMHOQFVBZIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-4-11-32(27,28)26(31-33(29,30)18-7-5-15(2)6-8-18)17-12-16(13-17)25(3)21-19-9-10-22-20(19)23-14-24-21/h5-10,14,16-17H,4,11-13H2,1-3H3,(H,22,23,24).
What are the key properties of [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate?
[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate has a molecular weight of 493.61 g/mol, XLogP of 2.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-propylsulfonylamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 175101274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).