1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine

C62H68BrF6N19O2S2 — CID 158932130

About 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine (PubChem CID 158932130) has the molecular formula C62H68BrF6N19O2S2 and a molecular weight of 1369.38 g/mol. Its IUPAC name is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine
• PubChem CID: 158932130
• Molecular Formula: C62H68BrF6N19O2S2
• Molecular Weight: 1369.38 g/mol
• Exact Mass: 1367.43
• IUPAC Name: 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine
• SMILES: CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2cccnc2C(F)(F)F)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3cccnc3C(F)(F)F)c3ncc(N4CCC(C)(N)CC4)nc32)cc1
• InChI: InChI=1S/C25H26F3N7OS.C19H23BrN6O.C18H19F3N6S/c1-24(29)9-12-34(13-10-24)19-14-31-20-22(32-19)35(15-16-5-7-17(36-2)8-6-16)33-23(20)37-18-4-3-11-30-21(18)25(26,27)28;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-17(22)4-7-27(8-5-17)13-10-24-14-11(26-13)9-25-16(14)28-12-3-2-6-23-15(12)18(19,20)21/h3-8,11,14H,9-10,12-13,15,29H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-3,6,10H,4-5,7-9,22H2,1H3
• InChIKey: JJEUJIHWMYCCMR-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 257.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.38
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine?

The IUPAC name of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine (CID 158932130) is 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine.

What is the SMILES notation for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine?

The canonical SMILES for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine is CC1(N)CCN(c2cnc3c(n2)CN=C3Sc2cccnc2C(F)(F)F)CC1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.COc1ccc(Cn2nc(Sc3cccnc3C(F)(F)F)c3ncc(N4CCC(C)(N)CC4)nc32)cc1.

What is the InChIKey of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine?

The InChIKey is JJEUJIHWMYCCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7OS.C19H23BrN6O.C18H19F3N6S/c1-24(29)9-12-34(13-10-24)19-14-31-20-22(32-19)35(15-16-5-7-17(36-2)8-6-16)33-23(20)37-18-4-3-11-30-21(18)25(26,27)28;1-19(21)7-9-25(10-8-19)15-11-22-16-17(20)24-26(18(16)23-15)12-13-3-5-14(27-2)6-4-13;1-17(22)4-7-27(8-5-17)13-10-24-14-11(26-13)9-25-16(14)28-12-3-2-6-23-15(12)18(19,20)21/h3-8,11,14H,9-10,12-13,15,29H2,1-2H3;3-6,11H,7-10,12,21H2,1-2H3;2-3,6,10H,4-5,7-9,22H2,1H3.

What are the key properties of 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine?

1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine has a molecular weight of 1369.38 g/mol, XLogP of 10.99, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;1-[1-[(4-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine;4-methyl-1-[7-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]piperidin-4-amine is sourced from PubChem (CID 158932130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).