N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide

C20H24ClFN6O2S — CID 67287068

IUPACN-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyVCMDIFFRKHMTSY-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.86
Rot. Bonds7

About N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide

N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide (PubChem CID 67287068) has the molecular formula C20H24ClFN6O2S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
PubChem CID67287068
Molecular FormulaC20H24ClFN6O2S
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC NameN-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyVCMDIFFRKHMTSY-UHFFFAOYSA-N
XLogP3.86
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide (CID 67287068) is N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCCCC1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
The InChIKey is VCMDIFFRKHMTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2S/c1-2-7-31(29,30)28-17-6-4-3-5-16(17)26-20-15(22)11-25-19(27-20)14-10-24-18-13(14)8-12(21)9-23-18/h8-11,16-17,28H,2-7H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide?
N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide has a molecular weight of 466.97 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 67287068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).