tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C28H38BrClF3N5O3 — CID 167467244

IUPACtert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N(C)CC2CC(F)C(C)N2C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C21H26BrClF2N4O3.C7H12FN/c1-10-14(24)7-11(29(10)20(30)32-21(2,3)4)9-28(5)18-12-8-13(23)15(22)16(25)17(12)26-19(27-18)31-6;8-6-4-7-2-1-3-9(7)5-6/h8,10-11,14H,7,9H2,1-6H3;6-7H,1-5H2
InChIKeyRHTXOCOJOQMOPS-UHFFFAOYSA-N
MW665.00 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 167467244) has the molecular formula C28H38BrClF3N5O3 and a molecular weight of 665.00 g/mol. Its IUPAC name is tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Nametert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID167467244
Molecular FormulaC28H38BrClF3N5O3
Molecular Weight665.00 g/mol
Exact Mass663.18
IUPAC Nametert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESCOc1nc(N(C)CC2CC(F)C(C)N2C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C21H26BrClF2N4O3.C7H12FN/c1-10-14(24)7-11(29(10)20(30)32-21(2,3)4)9-28(5)18-12-8-13(23)15(22)16(25)17(12)26-19(27-18)31-6;8-6-4-7-2-1-3-9(7)5-6/h8,10-11,14H,7,9H2,1-6H3;6-7H,1-5H2
InChIKeyRHTXOCOJOQMOPS-UHFFFAOYSA-N
XLogP6.56
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.00
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168976411
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
4-[7-bromo-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]thiomorpholine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766510
tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid
CID 166535985
5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957112
tert-butyl (4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]-4-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172577740
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300
tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164903920
tert-butyl 3-[[7-[2-cyano-4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylsulfanyl]phenyl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166488849
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 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-2-[[3-(dimethylcarbamoyloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175837359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 167467244) is tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N(C)CC2CC(F)C(C)N2C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is RHTXOCOJOQMOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClF2N4O3.C7H12FN/c1-10-14(24)7-11(29(10)20(30)32-21(2,3)4)9-28(5)18-12-8-13(23)15(22)16(25)17(12)26-19(27-18)31-6;8-6-4-7-2-1-3-9(7)5-6/h8,10-11,14H,7,9H2,1-6H3;6-7H,1-5H2.
What are the key properties of tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 665.00 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-methylamino]methyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 167467244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).