tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate

C25H34BrClFN5O3 — CID 159230236

IUPACtert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C25H34BrClFN5O3/c1-25(2,3)36-24(34)33-10-7-14(8-11-33)30-22-16-12-17(27)18(26)19(28)21(16)31-23(20(22)29)35-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13,29H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyKSUOIUSLBQAIAS-HNNXBMFYSA-N
MW586.93 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 159230236) has the molecular formula C25H34BrClFN5O3 and a molecular weight of 586.93 g/mol. Its IUPAC name is tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate
PubChem CID159230236
Molecular FormulaC25H34BrClFN5O3
Molecular Weight586.93 g/mol
Exact Mass585.15
IUPAC Nametert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C25H34BrClFN5O3/c1-25(2,3)36-24(34)33-10-7-14(8-11-33)30-22-16-12-17(27)18(26)19(28)21(16)31-23(20(22)29)35-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13,29H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyKSUOIUSLBQAIAS-HNNXBMFYSA-N
XLogP5.66
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.93
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate (CID 159230236) is tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(Cl)cc2c(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N.
What is the InChIKey of tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KSUOIUSLBQAIAS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H34BrClFN5O3/c1-25(2,3)36-24(34)33-10-7-14(8-11-33)30-22-16-12-17(27)18(26)19(28)21(16)31-23(20(22)29)35-13-15-6-5-9-32(15)4/h12,14-15H,5-11,13,29H2,1-4H3,(H,30,31)/t15-/m0/s1.
What are the key properties of tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 586.93 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-amino-7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 159230236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).