tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C28H32BrN7O4 — CID 172629261

IUPACtert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCn1c(=O)c2cnc(Nc3cccc(Br)c3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C28H32BrN7O4/c1-5-35-25(37)21-17-30-26(31-19-9-6-8-18(29)16-19)33-24(21)36(35)22-10-7-11-23(32-22)39-20-12-14-34(15-13-20)27(38)40-28(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,30,31,33)
InChIKeyXCBNDSLYINSJJM-UHFFFAOYSA-N
MW610.51 g/mol
LogP5.28
Rot. Bonds6

About tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172629261) has the molecular formula C28H32BrN7O4 and a molecular weight of 610.51 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID172629261
Molecular FormulaC28H32BrN7O4
Molecular Weight610.51 g/mol
Exact Mass609.17
IUPAC Nametert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCCn1c(=O)c2cnc(Nc3cccc(Br)c3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C28H32BrN7O4/c1-5-35-25(37)21-17-30-26(31-19-9-6-8-18(29)16-19)33-24(21)36(35)22-10-7-11-23(32-22)39-20-12-14-34(15-13-20)27(38)40-28(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,30,31,33)
InChIKeyXCBNDSLYINSJJM-UHFFFAOYSA-N
XLogP5.28
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-[6-[(1-methylbenzimidazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172629169
tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172628972
tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172629146
1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537069
tert-butyl 2,2-dimethyl-4-[[6-[6-[(1-methylindazol-5-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172628785
6-[(2-ethylindazol-5-yl)amino]-1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172629009
tert-butyl 4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 70209006
5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile
CID 172628829
2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
CID 172628836
1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-6-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 172628870
tert-butyl 7-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 137464043
tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 172628766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172629261) is tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CCn1c(=O)c2cnc(Nc3cccc(Br)c3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is XCBNDSLYINSJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN7O4/c1-5-35-25(37)21-17-30-26(31-19-9-6-8-18(29)16-19)33-24(21)36(35)22-10-7-11-23(32-22)39-20-12-14-34(15-13-20)27(38)40-28(2,3)4/h6-11,16-17,20H,5,12-15H2,1-4H3,(H,30,31,33).
What are the key properties of tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 610.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[6-(3-bromoanilino)-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 172629261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).