tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine

C60H73IN12O6 — CID 157356528

IUPACtert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1ccc(Cn2nc(I)c3c(Nc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C30H36N6O3.C21H19IN4O.C9H18N2O2/c1-20-6-10-22(11-7-20)32-25-14-16-31-28-26(25)27(34-36(28)18-21-8-12-24(38-5)13-9-21)33-23-15-17-35(19-23)29(37)39-30(2,3)4;1-14-3-7-16(8-4-14)24-18-11-12-23-21-19(18)20(22)25-26(21)13-15-5-9-17(27-2)10-6-15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-14,16,23H,15,17-19H2,1-5H3,(H,31,32)(H,33,34);3-12H,13H2,1-2H3,(H,23,24);7H,4-6,10H2,1-3H3/t23-;;7-/m1.1/s1
InChIKeyBIDMZXLFLLGFBS-OBWFFSPZSA-N
MW1185.23 g/mol
LogP12.06
Rot. Bonds12

About tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 157356528) has the molecular formula C60H73IN12O6 and a molecular weight of 1185.23 g/mol. Its IUPAC name is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine
PubChem CID157356528
Molecular FormulaC60H73IN12O6
Molecular Weight1185.23 g/mol
Exact Mass1184.48
IUPAC Nametert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1ccc(Cn2nc(I)c3c(Nc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(C)cc4)ccnc32)cc1
InChIInChI=1S/C30H36N6O3.C21H19IN4O.C9H18N2O2/c1-20-6-10-22(11-7-20)32-25-14-16-31-28-26(25)27(34-36(28)18-21-8-12-24(38-5)13-9-21)33-23-15-17-35(19-23)29(37)39-30(2,3)4;1-14-3-7-16(8-4-14)24-18-11-12-23-21-19(18)20(22)25-26(21)13-15-5-9-17(27-2)10-6-15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-14,16,23H,15,17-19H2,1-5H3,(H,31,32)(H,33,34);3-12H,13H2,1-2H3,(H,23,24);7H,4-6,10H2,1-3H3/t23-;;7-/m1.1/s1
InChIKeyBIDMZXLFLLGFBS-OBWFFSPZSA-N
XLogP12.06
TPSA201.07 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.23
LogP ≤ 512.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine with MolForge

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Related Compounds

Phenyl4-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 46891082
(3S*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68509729
tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)piperazine-1-carboxylate
CID 68510616
(3R*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-2-oxo-1,2-dihydropyrazine-3-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68513218
tert-butyl 4-(4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 68514117
tert-butyl 4-(4-(4-amino-2-fluorophenoxy)-1-(4-methoxybenzyl)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)piperidine-1-carboxylate
CID 68514148
tert-butyl 3-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-5-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)pyrrolidine-1-carboxylate
CID 68514288
(3S*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(2-fluoro-4-(1-(4-fluorophenyl)-2-oxo-1,2-dihydropyrazine-3-carboxamido)phenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68516435
(3R*,4S*)-tert-butyl 4-(1-(4-methoxybenzyl)-4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-ylamino)-3-fluoropiperidine-1-carboxylate
CID 68516487
tert-butyl 6-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 68516820
Tert-butyl 4-[[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 69330126
Tert-butyl 3-fluoro-4-[[4-[2-fluoro-4-[[4-(4-fluorophenyl)-3-oxopyrazine-2-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 77507975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine (CID 157356528) is tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine is CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COc1ccc(Cn2nc(I)c3c(Nc4ccc(C)cc4)ccnc32)cc1.COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(C)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is BIDMZXLFLLGFBS-OBWFFSPZSA-N. The full InChI is InChI=1S/C30H36N6O3.C21H19IN4O.C9H18N2O2/c1-20-6-10-22(11-7-20)32-25-14-16-31-28-26(25)27(34-36(28)18-21-8-12-24(38-5)13-9-21)33-23-15-17-35(19-23)29(37)39-30(2,3)4;1-14-3-7-16(8-4-14)24-18-11-12-23-21-19(18)20(22)25-26(21)13-15-5-9-17(27-2)10-6-15;1-9(2,3)13-8(12)11-5-4-7(10)6-11/h6-14,16,23H,15,17-19H2,1-5H3,(H,31,32)(H,33,34);3-12H,13H2,1-2H3,(H,23,24);7H,4-6,10H2,1-3H3/t23-;;7-/m1.1/s1.
What are the key properties of tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine?
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 1185.23 g/mol, XLogP of 12.06, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylanilino)pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate;3-iodo-1-[(4-methoxyphenyl)methyl]-N-(4-methylphenyl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 157356528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).