[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

C33H35FN8O4S — CID 135388790

About [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid

[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (PubChem CID 135388790) has the molecular formula C33H35FN8O4S and a molecular weight of 658.76 g/mol. Its IUPAC name is [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 135388790
• Molecular Formula: C33H35FN8O4S
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.25
• IUPAC Name: [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
• SMILES: COc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)O)CC5)cnc34)c2F)cc1
• InChI: InChI=1S/C33H35FN8O4S/c1-33(39-32(43)44)13-16-41(17-14-33)26-19-36-28-30(38-26)42(20-22-6-10-24(46-3)11-7-22)40-31(28)47-25-12-15-35-29(27(25)34)37-18-21-4-8-23(45-2)9-5-21/h4-12,15,19,39H,13-14,16-18,20H2,1-3H3,(H,35,37)(H,43,44)
• InChIKey: UBUXQFWPLOLLAY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 139.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The IUPAC name of [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid (CID 135388790) is [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is COc1ccc(CNc2nccc(Sc3nn(Cc4ccc(OC)cc4)c4nc(N5CCC(C)(NC(=O)O)CC5)cnc34)c2F)cc1.

What is the InChIKey of [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

The InChIKey is UBUXQFWPLOLLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O4S/c1-33(39-32(43)44)13-16-41(17-14-33)26-19-36-28-30(38-26)42(20-22-6-10-24(46-3)11-7-22)40-31(28)47-25-12-15-35-29(27(25)34)37-18-21-4-8-23(45-2)9-5-21/h4-12,15,19,39H,13-14,16-18,20H2,1-3H3,(H,35,37)(H,43,44).

What are the key properties of [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid?

[1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid has a molecular weight of 658.76 g/mol, XLogP of 5.82, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[3-fluoro-2-[(4-methoxyphenyl)methylamino]-4-pyridinyl]sulfanyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 135388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).