tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine

C70H78N12O11S2 — CID 158921189

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine (PubChem CID 158921189) has the molecular formula C70H78N12O11S2 and a molecular weight of 1327.60 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine
• PubChem CID: 158921189
• Molecular Formula: C70H78N12O11S2
• Molecular Weight: 1327.60 g/mol
• Exact Mass: 1326.54
• IUPAC Name: tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine
• SMILES: COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.Cc1cnc(N)s1
• InChI: InChI=1S/C35H38N6O5S.C31H34N4O6.C4H6N2S/c1-22-19-37-33(47-22)38-32(42)24-10-14-27(15-11-24)45-28-16-17-36-31-29(28)30(39-41(31)20-23-8-12-26(44-5)13-9-23)25-7-6-18-40(21-25)34(43)46-35(2,3)4;1-31(2,3)41-30(38)34-17-5-6-22(19-34)27-26-25(40-24-13-9-21(10-14-24)29(36)37)15-16-32-28(26)35(33-27)18-20-7-11-23(39-4)12-8-20;1-3-2-6-4(5)7-3/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,37,38,42);7-16,22H,5-6,17-19H2,1-4H3,(H,36,37);2H,1H3,(H2,5,6)
• InChIKey: JHVVXUQLYIPSMB-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 275.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.60
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine?

The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine (CID 158921189) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine?

The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine is COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C)s5)cc4)ccnc32)cc1.COc1ccc(Cn2nc(C3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)O)cc4)ccnc32)cc1.Cc1cnc(N)s1.

What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine?

The InChIKey is JHVVXUQLYIPSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5S.C31H34N4O6.C4H6N2S/c1-22-19-37-33(47-22)38-32(42)24-10-14-27(15-11-24)45-28-16-17-36-31-29(28)30(39-41(31)20-23-8-12-26(44-5)13-9-23)25-7-6-18-40(21-25)34(43)46-35(2,3)4;1-31(2,3)41-30(38)34-17-5-6-22(19-34)27-26-25(40-24-13-9-21(10-14-24)29(36)37)15-16-32-28(26)35(33-27)18-20-7-11-23(39-4)12-8-20;1-3-2-6-4(5)7-3/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,37,38,42);7-16,22H,5-6,17-19H2,1-4H3,(H,36,37);2H,1H3,(H2,5,6).

What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine?

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine has a molecular weight of 1327.60 g/mol, XLogP of 14.54, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate;4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid;5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 158921189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).