tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate

C35H37N5O5 — CID 118624094

IUPACtert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(OC3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(Oc5ccccc5)cc4)ccnc32)cc1
InChIInChI=1S/C35H37N5O5/c1-35(2,3)45-34(41)39-21-19-29(23-39)44-33-31-30(37-25-12-16-28(17-13-25)43-27-8-6-5-7-9-27)18-20-36-32(31)40(38-33)22-24-10-14-26(42-4)15-11-24/h5-18,20,29H,19,21-23H2,1-4H3,(H,36,37)
InChIKeyNNXPGLVXMMUVCB-UHFFFAOYSA-N
MW607.71 g/mol
LogP7.41
Rot. Bonds9

About tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate (PubChem CID 118624094) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
PubChem CID118624094
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Nametert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
SMILESCOc1ccc(Cn2nc(OC3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(Oc5ccccc5)cc4)ccnc32)cc1
InChIInChI=1S/C35H37N5O5/c1-35(2,3)45-34(41)39-21-19-29(23-39)44-33-31-30(37-25-12-16-28(17-13-25)43-27-8-6-5-7-9-27)18-20-36-32(31)40(38-33)22-24-10-14-26(42-4)15-11-24/h5-18,20,29H,19,21-23H2,1-4H3,(H,36,37)
InChIKeyNNXPGLVXMMUVCB-UHFFFAOYSA-N
XLogP7.41
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (3R)-3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate
CID 118623553
3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118623720
4-[1-[(4-methoxyphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
CID 118624005
tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623733
tert-butyl (2S)-2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 118623300
tert-butyl (3R)-3-[[4-[4-(hydroxymethyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118636006
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]piperidine-1-carboxylate
CID 118635928
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-(4-methylphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118635892
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxycyclohexane-1-carboxylic acid
CID 118636000
tert-butyl 4-[4-[2-fluoro-4-[[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]oxypiperidine-1-carboxylate
CID 67221226
2-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 135204286
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(2-oxopentyl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 161411690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate (CID 118624094) is tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate is COc1ccc(Cn2nc(OC3CCN(C(=O)OC(C)(C)C)C3)c3c(Nc4ccc(Oc5ccccc5)cc4)ccnc32)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is NNXPGLVXMMUVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-35(2,3)45-34(41)39-21-19-29(23-39)44-33-31-30(37-25-12-16-28(17-13-25)43-27-8-6-5-7-9-27)18-20-36-32(31)40(38-33)22-24-10-14-26(42-4)15-11-24/h5-18,20,29H,19,21-23H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 607.71 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyanilino)pyrazolo[3,4-b]pyridin-3-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 118624094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).