tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate

C24H34BrClFN5O3 — CID 145314755

IUPACtert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCCN(CC)CCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C24H34BrClFN5O3/c1-7-30(8-2)11-12-34-22-28-20-16(13-17(26)18(25)19(20)27)21(29-22)31-9-10-32(15(3)14-31)23(33)35-24(4,5)6/h13,15H,7-12,14H2,1-6H3/t15-/m1/s1
InChIKeyNHLUXQWUHJNTFE-OAHLLOKOSA-N
MW574.92 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 145314755) has the molecular formula C24H34BrClFN5O3 and a molecular weight of 574.92 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID145314755
Molecular FormulaC24H34BrClFN5O3
Molecular Weight574.92 g/mol
Exact Mass573.15
IUPAC Nametert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCCN(CC)CCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C24H34BrClFN5O3/c1-7-30(8-2)11-12-34-22-28-20-16(13-17(26)18(25)19(20)27)21(29-22)31-9-10-32(15(3)14-31)23(33)35-24(4,5)6/h13,15H,7-12,14H2,1-6H3/t15-/m1/s1
InChIKeyNHLUXQWUHJNTFE-OAHLLOKOSA-N
XLogP5.35
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;1,2-dimethylpyrrolidine
CID 167467363
tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate
CID 168819087
tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 168996053
tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
CID 156885206
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 166822941
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 8-[7-bromo-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 166460613
tert-butyl (1R,5S)-3-[7-bromo-6-chloro-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166095880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate (CID 145314755) is tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate is CCN(CC)CCOc1nc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is NHLUXQWUHJNTFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H34BrClFN5O3/c1-7-30(8-2)11-12-34-22-28-20-16(13-17(26)18(25)19(20)27)21(29-22)31-9-10-32(15(3)14-31)23(33)35-24(4,5)6/h13,15H,7-12,14H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 574.92 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 145314755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).