5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine

C25H19Cl2N5O2S — CID 69074016

IUPAC5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1cnc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C25H19Cl2N5O2S/c26-18-8-6-16(7-9-18)11-30-25-31-12-17(13-32-25)23(35(33,34)20-4-2-1-3-5-20)22-15-29-24-21(22)10-19(27)14-28-24/h1-10,12-15,23H,11H2,(H,28,29)(H,30,31,32)
InChIKeyXFXDGKBWJXXRGR-UHFFFAOYSA-N
MW524.43 g/mol
LogP5.84
Rot. Bonds7

About 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine

5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (PubChem CID 69074016) has the molecular formula C25H19Cl2N5O2S and a molecular weight of 524.43 g/mol. Its IUPAC name is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
PubChem CID69074016
Molecular FormulaC25H19Cl2N5O2S
Molecular Weight524.43 g/mol
Exact Mass523.06
IUPAC Name5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine
SMILESO=S(=O)(c1ccccc1)C(c1cnc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C25H19Cl2N5O2S/c26-18-8-6-16(7-9-18)11-30-25-31-12-17(13-32-25)23(35(33,34)20-4-2-1-3-5-20)22-15-29-24-21(22)10-19(27)14-28-24/h1-10,12-15,23H,11H2,(H,28,29)(H,30,31,32)
InChIKeyXFXDGKBWJXXRGR-UHFFFAOYSA-N
XLogP5.84
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.43
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 54675413
3-[[5-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648329
US10966980, Example 172
CID 118869007
6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-2-(4-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridin-7-amine
CID 127038327
4-chloro-N-[2-[3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propylamino]ethyl]benzenesulfonamide
CID 155526035
4-[4-(Benzylamino)-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 162665148
N-(3-{[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-yl]amino}-2,2-dimethylpropyl)methanesulfonamide
CID 49830296
N-[3-[[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 49830301
N-(trans-4-{[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexyl)methanesulfonamide
CID 49830302
3-[(4-phenylpiperidin-1-yl)methyl]-5-(4-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 166124447

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine (CID 69074016) is 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is O=S(=O)(c1ccccc1)C(c1cnc(NCc2ccc(Cl)cc2)nc1)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is XFXDGKBWJXXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2S/c26-18-8-6-16(7-9-18)11-30-25-31-12-17(13-32-25)23(35(33,34)20-4-2-1-3-5-20)22-15-29-24-21(22)10-19(27)14-28-24/h1-10,12-15,23H,11H2,(H,28,29)(H,30,31,32).
What are the key properties of 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine?
5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 524.43 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 69074016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).