4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine

C24H28ClN9O — CID 146641629

About 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine

4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine (PubChem CID 146641629) has the molecular formula C24H28ClN9O and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
• PubChem CID: 146641629
• Molecular Formula: C24H28ClN9O
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.21
• IUPAC Name: 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine
• SMILES: COc1ccc(Cn2nc(Nc3ccnc(N)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
• InChI: InChI=1S/C24H28ClN9O/c1-24(27)8-11-33(12-9-24)18-13-29-20-22(30-17-7-10-28-21(26)19(17)25)32-34(23(20)31-18)14-15-3-5-16(35-2)6-4-15/h3-7,10,13H,8-9,11-12,14,27H2,1-2H3,(H3,26,28,30,32)
• InChIKey: XAUFGAVKTMGUQY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 133.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?

The IUPAC name of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine (CID 146641629) is 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine.

What is the SMILES notation for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?

The canonical SMILES for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine is COc1ccc(Cn2nc(Nc3ccnc(N)c3Cl)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.

What is the InChIKey of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?

The InChIKey is XAUFGAVKTMGUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN9O/c1-24(27)8-11-33(12-9-24)18-13-29-20-22(30-17-7-10-28-21(26)19(17)25)32-34(23(20)31-18)14-15-3-5-16(35-2)6-4-15/h3-7,10,13H,8-9,11-12,14,27H2,1-2H3,(H3,26,28,30,32).

What are the key properties of 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine?

4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine has a molecular weight of 494.00 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine is sourced from PubChem (CID 146641629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).