2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

C32H29ClF2N8 — CID 167626097

About 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine

2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (PubChem CID 167626097) has the molecular formula C32H29ClF2N8 and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

Molecular Properties

• Compound Name: 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
• PubChem CID: 167626097
• Molecular Formula: C32H29ClF2N8
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.22
• IUPAC Name: 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine
• SMILES: CN(c1cccc2c1CCC2)c1nc(Cl)c(C#N)cc1F.CN(c1cccc2c1CCC2)c1nc2n[nH]c(N)c2cc1F
• InChI: InChI=1S/C16H13ClFN3.C16H16FN5/c1-21(14-7-3-5-10-4-2-6-12(10)14)16-13(18)8-11(9-19)15(17)20-16;1-22(13-7-3-5-9-4-2-6-10(9)13)16-12(17)8-11-14(18)20-21-15(11)19-16/h3,5,7-8H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3,(H3,18,19,20,21)
• InChIKey: NCVFHLDUYZIRAD-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 110.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The IUPAC name of 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine (CID 167626097) is 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine.

What is the SMILES notation for 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The canonical SMILES for 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is CN(c1cccc2c1CCC2)c1nc(Cl)c(C#N)cc1F.CN(c1cccc2c1CCC2)c1nc2n[nH]c(N)c2cc1F.

What is the InChIKey of 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

The InChIKey is NCVFHLDUYZIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3.C16H16FN5/c1-21(14-7-3-5-10-4-2-6-12(10)14)16-13(18)8-11(9-19)15(17)20-16;1-22(13-7-3-5-9-4-2-6-10(9)13)16-12(17)8-11-14(18)20-21-15(11)19-16/h3,5,7-8H,2,4,6H2,1H3;3,5,7-8H,2,4,6H2,1H3,(H3,18,19,20,21).

What are the key properties of 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine?

2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine has a molecular weight of 599.09 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-5-fluoropyridine-3-carbonitrile;6-N-(2,3-dihydro-1H-inden-4-yl)-5-fluoro-6-N-methyl-2H-pyrazolo[3,4-b]pyridine-3,6-diamine is sourced from PubChem (CID 167626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).