tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C63H78N12O8 — CID 157387550

About tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 157387550) has the molecular formula C63H78N12O8 and a molecular weight of 1131.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 157387550
• Molecular Formula: C63H78N12O8
• Molecular Weight: 1131.39 g/mol
• Exact Mass: 1130.61
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)O)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c23)cc1
• InChI: InChI=1S/C30H35N5O4.C25H30N6O2.C8H13NO2/c1-20-6-10-24(11-7-20)38-25-14-16-31-28-26(25)27(33-35(28)18-21-8-12-23(37-5)13-9-21)32-22-15-17-34(19-22)29(36)39-30(2,3)4;1-17-5-9-20(10-6-17)33-21-11-13-26-24-23(21)25(29-28-24)27-18-12-15-31(16-18)22(32)4-3-14-30(2)19-7-8-19;1-9(7-4-5-7)6-2-3-8(10)11/h6-14,16,22H,15,17-19H2,1-5H3,(H,32,33);3-6,9-11,13,18-19H,7-8,12,14-16H2,1-2H3,(H2,26,27,28,29);2-3,7H,4-6H2,1H3,(H,10,11)/b;4-3+;3-2+/t22-;18-;/m11./s1
• InChIKey: BLPMACIHBCNYPA-FOYIESKQSA-N
• XLogP: 10.45
• TPSA: 217.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.39
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 157387550) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C/C=C/C(=O)O)C1CC1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C)cc4)ccnc32)cc1.Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c23)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is BLPMACIHBCNYPA-FOYIESKQSA-N. The full InChI is InChI=1S/C30H35N5O4.C25H30N6O2.C8H13NO2/c1-20-6-10-24(11-7-20)38-25-14-16-31-28-26(25)27(33-35(28)18-21-8-12-23(37-5)13-9-21)32-22-15-17-34(19-22)29(36)39-30(2,3)4;1-17-5-9-20(10-6-17)33-21-11-13-26-24-23(21)25(29-28-24)27-18-12-15-31(16-18)22(32)4-3-14-30(2)19-7-8-19;1-9(7-4-5-7)6-2-3-8(10)11/h6-14,16,22H,15,17-19H2,1-5H3,(H,32,33);3-6,9-11,13,18-19H,7-8,12,14-16H2,1-2H3,(H2,26,27,28,29);2-3,7H,4-6H2,1H3,(H,10,11)/b;4-3+;3-2+/t22-;18-;/m11./s1.

What are the key properties of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 1131.39 g/mol, XLogP of 10.45, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 157387550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).