tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C25H34BrClFN5O4 — CID 135388253

IUPACtert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(OC[C@@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14?,15?,16-/m0/s1
InChIKeyOYPIOBCZRXLHPH-GPANFISMSA-N
MW602.93 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135388253) has the molecular formula C25H34BrClFN5O4 and a molecular weight of 602.93 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135388253
Molecular FormulaC25H34BrClFN5O4
Molecular Weight602.93 g/mol
Exact Mass601.15
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2nc(OC[C@@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14?,15?,16-/m0/s1
InChIKeyOYPIOBCZRXLHPH-GPANFISMSA-N
XLogP4.73
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135388253) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC1CN(c2nc(OC[C@@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OYPIOBCZRXLHPH-GPANFISMSA-N. The full InChI is InChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14?,15?,16-/m0/s1.
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 602.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135388253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).