3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide

C34H38N14O4S2 — CID 159390267

IUPAC3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/2C17H19N7O2S/c2*1-23(2)27(25,26)13-7-17(8-13,4-5-18)24-10-12(9-22-24)15-14-3-6-19-16(14)21-11-20-15/h2*3,6,9-11,13H,4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyLMADZCJQNSOZNU-UHFFFAOYSA-N
MW770.91 g/mol
LogP2.97
Rot. Bonds10

About 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide

3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide (PubChem CID 159390267) has the molecular formula C34H38N14O4S2 and a molecular weight of 770.91 g/mol. Its IUPAC name is 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
PubChem CID159390267
Molecular FormulaC34H38N14O4S2
Molecular Weight770.91 g/mol
Exact Mass770.26
IUPAC Name3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
SMILESCN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/2C17H19N7O2S/c2*1-23(2)27(25,26)13-7-17(8-13,4-5-18)24-10-12(9-22-24)15-14-3-6-19-16(14)21-11-20-15/h2*3,6,9-11,13H,4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyLMADZCJQNSOZNU-UHFFFAOYSA-N
XLogP2.97
TPSA241.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.91
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide?
The IUPAC name of 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide (CID 159390267) is 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide?
The canonical SMILES for 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide is CN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CN(C)S(=O)(=O)C1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide?
The InChIKey is LMADZCJQNSOZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19N7O2S/c2*1-23(2)27(25,26)13-7-17(8-13,4-5-18)24-10-12(9-22-24)15-14-3-6-19-16(14)21-11-20-15/h2*3,6,9-11,13H,4,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide?
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide has a molecular weight of 770.91 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 159390267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).