tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate

C36H44N8O5 — CID 118623478

IUPACtert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)C6(C)CCN(C(=O)OC(C)(C)C)CC6)C5)c34)cc2)c1
InChIInChI=1S/C36H44N8O5/c1-23-12-16-37-28(21-23)40-32(45)24-8-10-26(11-9-24)48-27-13-17-38-30-29(27)31(42-41-30)39-25-7-6-18-44(22-25)33(46)36(5)14-19-43(20-15-36)34(47)49-35(2,3)4/h8-13,16-17,21,25H,6-7,14-15,18-20,22H2,1-5H3,(H,37,40,45)(H2,38,39,41,42)/t25-/m1/s1
InChIKeyGLGVDQKTDNAZMO-RUZDIDTESA-N
MW668.80 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 118623478) has the molecular formula C36H44N8O5 and a molecular weight of 668.80 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID118623478
Molecular FormulaC36H44N8O5
Molecular Weight668.80 g/mol
Exact Mass668.34
IUPAC Nametert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate
SMILESCc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)C6(C)CCN(C(=O)OC(C)(C)C)CC6)C5)c34)cc2)c1
InChIInChI=1S/C36H44N8O5/c1-23-12-16-37-28(21-23)40-32(45)24-8-10-26(11-9-24)48-27-13-17-38-30-29(27)31(42-41-30)39-25-7-6-18-44(22-25)33(46)36(5)14-19-43(20-15-36)34(47)49-35(2,3)4/h8-13,16-17,21,25H,6-7,14-15,18-20,22H2,1-5H3,(H,37,40,45)(H2,38,39,41,42)/t25-/m1/s1
InChIKeyGLGVDQKTDNAZMO-RUZDIDTESA-N
XLogP6.15
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 118623478) is tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate is Cc1ccnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCN(C(=O)C6(C)CCN(C(=O)OC(C)(C)C)CC6)C5)c34)cc2)c1.
What is the InChIKey of tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GLGVDQKTDNAZMO-RUZDIDTESA-N. The full InChI is InChI=1S/C36H44N8O5/c1-23-12-16-37-28(21-23)40-32(45)24-8-10-26(11-9-24)48-27-13-17-38-30-29(27)31(42-41-30)39-25-7-6-18-44(22-25)33(46)36(5)14-19-43(20-15-36)34(47)49-35(2,3)4/h8-13,16-17,21,25H,6-7,14-15,18-20,22H2,1-5H3,(H,37,40,45)(H2,38,39,41,42)/t25-/m1/s1.
What are the key properties of tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 668.80 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(3R)-3-[[4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 118623478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).