tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane

C59H71BrN10O6 — CID 159433694

IUPACtert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(Br)c2C#N)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc3n[nH]c(N)c23)C1.NN
InChIInChI=1S/C29H30BrN3O3.C29H33N5O3.CH4.H4N2/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(30)24(23)17-31)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20;1-29(2,3)37-28(35)34-15-9-12-20(17-34)22-16-23(31-27-25(22)26(30)32-33-27)21-13-7-8-14-24(21)36-18-19-10-5-4-6-11-19;;1-2/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3;4-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-3H3,(H3,30,31,32,33);1H4;1-2H2
InChIKeyLRHNZMIPJQGFIY-UHFFFAOYSA-N
MW1096.18 g/mol
LogP12.43
Rot. Bonds10

About tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane

tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane (PubChem CID 159433694) has the molecular formula C59H71BrN10O6 and a molecular weight of 1096.18 g/mol. Its IUPAC name is tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane.

Molecular Properties

Compound Nametert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane
PubChem CID159433694
Molecular FormulaC59H71BrN10O6
Molecular Weight1096.18 g/mol
Exact Mass1094.47
IUPAC Nametert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(Br)c2C#N)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc3n[nH]c(N)c23)C1.NN
InChIInChI=1S/C29H30BrN3O3.C29H33N5O3.CH4.H4N2/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(30)24(23)17-31)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20;1-29(2,3)37-28(35)34-15-9-12-20(17-34)22-16-23(31-27-25(22)26(30)32-33-27)21-13-7-8-14-24(21)36-18-19-10-5-4-6-11-19;;1-2/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3;4-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-3H3,(H3,30,31,32,33);1H4;1-2H2
InChIKeyLRHNZMIPJQGFIY-UHFFFAOYSA-N
XLogP12.43
TPSA233.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.18
LogP ≤ 512.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane with MolForge

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Related Compounds

tert-butyl 3-[2-amino-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate
CID 22258881
tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
CID 22258938
CID 89311536
CID 89311536
2-[[3-cyano-4-[(1-methylpiperidin-3-yl)amino]-6-(2-phenylmethoxyphenyl)-2-pyridinyl]oxy]acetamide
CID 20585181
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618265
benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
CID 58529363
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
CID 136603077
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 23160590
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane?
The IUPAC name of tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane (CID 159433694) is tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane.
What is the SMILES notation for tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane?
The canonical SMILES for tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane is C.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc(Br)c2C#N)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(-c3ccccc3OCc3ccccc3)nc3n[nH]c(N)c23)C1.NN.
What is the InChIKey of tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane?
The InChIKey is LRHNZMIPJQGFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3.C29H33N5O3.CH4.H4N2/c1-29(2,3)36-28(34)33-15-9-12-21(18-33)23-16-25(32-27(30)24(23)17-31)22-13-7-8-14-26(22)35-19-20-10-5-4-6-11-20;1-29(2,3)37-28(35)34-15-9-12-20(17-34)22-16-23(31-27-25(22)26(30)32-33-27)21-13-7-8-14-24(21)36-18-19-10-5-4-6-11-19;;1-2/h4-8,10-11,13-14,16,21H,9,12,15,18-19H2,1-3H3;4-8,10-11,13-14,16,20H,9,12,15,17-18H2,1-3H3,(H3,30,31,32,33);1H4;1-2H2.
What are the key properties of tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane?
tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane has a molecular weight of 1096.18 g/mol, XLogP of 12.43, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-amino-6-(2-phenylmethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperidine-1-carboxylate;tert-butyl 3-[2-bromo-3-cyano-6-(2-phenylmethoxyphenyl)-4-pyridinyl]piperidine-1-carboxylate;hydrazine;methane is sourced from PubChem (CID 159433694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).