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-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine

C₄₃H₅₁Cl₂N₁₅OS₂ — CID 159418980

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-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine (PubChem CID 159418980) has the molecular formula C₄₃H₅₁Cl₂N₁₅OS₂ and a molecular weight of 929.02 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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine
• PubChem CID: 159418980
• Molecular Formula: C₄₃H₅₁Cl₂N₁₅OS₂
• Molecular Weight: 929.02 g/mol
• Exact Mass: 927.32
• 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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine
• SMILES: CNc1nccc(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)c1Cl.CNc1nccc(Sc2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(N)CC4)cnc23)c1Cl
• InChI: InChI=1S/C25H29ClN8OS.C18H22ClN7S/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;1-18(20)4-7-26(8-5-18)13-10-23-15-11(25-13)9-24-17(15)27-12-3-6-22-16(21-2)14(12)19/h4-8,11,14H,9-10,12-13,15,27H2,1-3H3,(H,28,29);3,6,10H,4-5,7-9,20H2,1-2H3,(H,21,22)
• InChIKey: LPNGOHDEPAZCCY-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 199.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.02
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine (CID 159418980) 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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine is CNc1nccc(SC2=NCc3nc(N4CCC(C)(N)CC4)cnc32)c1Cl.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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine?

The InChIKey is LPNGOHDEPAZCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8OS.C18H22ClN7S/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;1-18(20)4-7-26(8-5-18)13-10-23-15-11(25-13)9-24-17(15)27-12-3-6-22-16(21-2)14(12)19/h4-8,11,14H,9-10,12-13,15,27H2,1-3H3,(H,28,29);3,6,10H,4-5,7-9,20H2,1-2H3,(H,21,22).

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-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine has a molecular weight of 929.02 g/mol, XLogP of 7.38, 10 rotatable bonds, 4 hydrogen bond donors, and 18 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;4-[[3-(4-amino-4-methylpiperidin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-7-yl]sulfanyl]-3-chloro-N-methylpyridin-2-amine is sourced from PubChem (CID 159418980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159418980 — identifiers, structure, computed properties (public domain)

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