4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine

C25H29ClN8OS — CID 135388112

About 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine

4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine (PubChem CID 135388112) has the molecular formula C25H29ClN8OS and a molecular weight of 525.08 g/mol. Its IUPAC name is 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine
• PubChem CID: 135388112
• Molecular Formula: C25H29ClN8OS
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.19
• IUPAC Name: 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine
• SMILES: CNc1nccc(Sc2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
• InChI: InChI=1S/C25H29ClN8OS/c1-25(27)9-12-33(13-10-25)19-14-30-21-23(31-19)34(15-16-4-6-17(35-3)7-5-16)32-24(21)36-18-8-11-29-22(28-2)20(18)26/h4-8,11,14H,9-10,12-13,15,27H2,1-3H3,(H,28,29)
• InChIKey: JDTSVDKXHBATKE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine (CID 135388112) is 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine.

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

The canonical SMILES for 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine is CNc1nccc(Sc2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl.

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

The InChIKey is JDTSVDKXHBATKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8OS/c1-25(27)9-12-33(13-10-25)19-14-30-21-23(31-19)34(15-16-4-6-17(35-3)7-5-16)32-24(21)36-18-8-11-29-22(28-2)20(18)26/h4-8,11,14H,9-10,12-13,15,27H2,1-3H3,(H,28,29).

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

4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine has a molecular weight of 525.08 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanyl-3-chloro-N-methylpyridin-2-amine is sourced from PubChem (CID 135388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).