benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

C69H58Cl3N15O5S2-2 — CID 159141391

About benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine

benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 159141391) has the molecular formula C69H58Cl3N15O5S2-2 and a molecular weight of 1347.82 g/mol. Its IUPAC name is benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• PubChem CID: 159141391
• Molecular Formula: C69H58Cl3N15O5S2-2
• Molecular Weight: 1347.82 g/mol
• Exact Mass: 1345.33
• IUPAC Name: benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine
• SMILES: Clc1ccncc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Clc1ccncc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2c[nH]c3ncccc23)cn1.O=Cc1ccncc1Cl.O=S([O-])c1ccccc1.O=S([O-])c1ccccc1
• InChI: InChI=1S/2C19H16ClN5.C13H12N4.C6H4ClNO.2C6H6O2S/c2*20-17-5-7-21-10-15(17)12-24-18-4-3-13(9-23-18)8-14-11-25-19-16(14)2-1-6-22-19;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;7-6-3-8-2-1-5(6)4-9;2*7-9(8)6-4-2-1-3-5-6/h2*1-7,9-11H,8,12H2,(H,22,25)(H,23,24);1-5,7-8H,6H2,(H2,14,16)(H,15,17);1-4H;2*1-5H,(H,7,8)/p-2
• InChIKey: PDRDOARJAZWNKI-UHFFFAOYSA-L
• XLogP: 13.95
• TPSA: 310.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.82
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The IUPAC name of benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine (CID 159141391) is benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine.

What is the SMILES notation for benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The canonical SMILES for benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is Clc1ccncc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Clc1ccncc1CNc1ccc(Cc2c[nH]c3ncccc23)cn1.Nc1ccc(Cc2c[nH]c3ncccc23)cn1.O=Cc1ccncc1Cl.O=S([O-])c1ccccc1.O=S([O-])c1ccccc1.

What is the InChIKey of benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

The InChIKey is PDRDOARJAZWNKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16ClN5.C13H12N4.C6H4ClNO.2C6H6O2S/c2*20-17-5-7-21-10-15(17)12-24-18-4-3-13(9-23-18)8-14-11-25-19-16(14)2-1-6-22-19;14-12-4-3-9(7-16-12)6-10-8-17-13-11(10)2-1-5-15-13;7-6-3-8-2-1-5(6)4-9;2*7-9(8)6-4-2-1-3-5-6/h2*1-7,9-11H,8,12H2,(H,22,25)(H,23,24);1-5,7-8H,6H2,(H2,14,16)(H,15,17);1-4H;2*1-5H,(H,7,8)/p-2.

What are the key properties of benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine?

benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 1347.82 g/mol, XLogP of 13.95, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfinate;3-chloropyridine-4-carbaldehyde;bis(N-[(4-chloro-3-pyridinyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine);5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 159141391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).