3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine

C23H18N6O2S — CID 134456942

IUPAC3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1
InChIInChI=1S/C23H18N6O2S/c24-18-5-4-6-19(12-18)28-22-13-21(26-15-27-22)17-11-16-9-10-29(23(16)25-14-17)32(30,31)20-7-2-1-3-8-20/h1-15H,24H2,(H,26,27,28)
InChIKeySJNNSYZMWLOUIH-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.06
Rot. Bonds5

About 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine

3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 134456942) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID134456942
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1
InChIInChI=1S/C23H18N6O2S/c24-18-5-4-6-19(12-18)28-22-13-21(26-15-27-22)17-11-16-9-10-29(23(16)25-14-17)32(30,31)20-7-2-1-3-8-20/h1-15H,24H2,(H,26,27,28)
InChIKeySJNNSYZMWLOUIH-UHFFFAOYSA-N
XLogP4.06
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine (CID 134456942) is 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine is Nc1cccc(Nc2cc(-c3cnc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncn2)c1.
What is the InChIKey of 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is SJNNSYZMWLOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c24-18-5-4-6-19(12-18)28-22-13-21(26-15-27-22)17-11-16-9-10-29(23(16)25-14-17)32(30,31)20-7-2-1-3-8-20/h1-15H,24H2,(H,26,27,28).
What are the key properties of 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine?
3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 442.50 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 134456942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).