tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C18H20BrF2IN4O2 — CID 146652149

IUPACtert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C18H20BrF2IN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(20)14(10)23-16(21)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyPSTFFWYZNBWSLQ-VIFPVBQESA-N
MW569.19 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 146652149) has the molecular formula C18H20BrF2IN4O2 and a molecular weight of 569.19 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID146652149
Molecular FormulaC18H20BrF2IN4O2
Molecular Weight569.19 g/mol
Exact Mass567.98
IUPAC Nametert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C18H20BrF2IN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(20)14(10)23-16(21)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyPSTFFWYZNBWSLQ-VIFPVBQESA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.19
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
Tert-butyl 4-(7-bromo-4-methylquinazolin-2-yl)piperidine-1-carboxylate
CID 154872503
4-(6,7-Difluoro-4-quinazolinyl)-1-piperazinecarboxylic acid tert-butyl ester
CID 54134689
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349
Tert-butyl 4-[7-bromo-6-chloro-2-[(dimethylamino)methyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010401
tert-Butyl 4-(7-bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010692
Tert-butyl 4-(7-bromo-6,8-difluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118019153
Tert-butyl 4-(7-bromo-6-chloro-5-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118019182
Tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazine-1-carboxylate
CID 122601875
Tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 122601924

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 146652149) is tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12.
What is the InChIKey of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is PSTFFWYZNBWSLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20BrF2IN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(20)14(10)23-16(21)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 569.19 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).