tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate

C32H40FN5O4 — CID 135508165

IUPACtert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)c2ccc(O)c(-c3ccc(CNC(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c2)c(F)c1
InChIInChI=1S/C32H40FN5O4/c1-20-6-10-27(25(33)16-20)37(5)23-8-11-28(39)24(18-23)26-9-7-22(30(34)36-26)19-35-29(40)17-21-12-14-38(15-13-21)31(41)42-32(2,3)4/h6-11,16,18,21,39H,12-15,17,19H2,1-5H3,(H2,34,36)(H,35,40)
InChIKeyYDWVQZGPNKFTFG-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 135508165) has the molecular formula C32H40FN5O4 and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID135508165
Molecular FormulaC32H40FN5O4
Molecular Weight577.70 g/mol
Exact Mass577.31
IUPAC Nametert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)c2ccc(O)c(-c3ccc(CNC(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c2)c(F)c1
InChIInChI=1S/C32H40FN5O4/c1-20-6-10-27(25(33)16-20)37(5)23-8-11-28(39)24(18-23)26-9-7-22(30(34)36-26)19-35-29(40)17-21-12-14-38(15-13-21)31(41)42-32(2,3)4/h6-11,16,18,21,39H,12-15,17,19H2,1-5H3,(H2,34,36)(H,35,40)
InChIKeyYDWVQZGPNKFTFG-UHFFFAOYSA-N
XLogP5.91
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]-3-pyridinyl]methyl]carbamate
CID 142680286
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[2-oxo-2-(2H-triazol-4-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 75494536
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 165436541
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-[1-[[2-(2,5-difluorophenyl)acetyl]amino]propan-2-yl]piperidine-1-carboxylate
CID 53322450
tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-1-carboxylate
CID 47451409
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate (CID 135508165) is tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate is Cc1ccc(N(C)c2ccc(O)c(-c3ccc(CNC(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c(N)n3)c2)c(F)c1.
What is the InChIKey of tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is YDWVQZGPNKFTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4/c1-20-6-10-27(25(33)16-20)37(5)23-8-11-28(39)24(18-23)26-9-7-22(30(34)36-26)19-35-29(40)17-21-12-14-38(15-13-21)31(41)42-32(2,3)4/h6-11,16,18,21,39H,12-15,17,19H2,1-5H3,(H2,34,36)(H,35,40).
What are the key properties of tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 577.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[2-amino-6-[5-(2-fluoro-N,4-dimethylanilino)-2-hydroxyphenyl]-3-pyridinyl]methylamino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 135508165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).