tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate

C21H29BrClFN6O2 — CID 172729728

IUPACtert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(F)c(Cl)c(Br)cc2n1
InChIInChI=1S/C21H29BrClFN6O2/c1-21(2,3)32-20(31)30-10-8-29(9-11-30)18-15-14(12-13(22)16(23)17(15)24)26-19(27-18)25-6-7-28(4)5/h12H,6-11H2,1-5H3,(H,25,26,27)
InChIKeyHQAGIPKGJNABMK-UHFFFAOYSA-N
MW531.86 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 172729728) has the molecular formula C21H29BrClFN6O2 and a molecular weight of 531.86 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID172729728
Molecular FormulaC21H29BrClFN6O2
Molecular Weight531.86 g/mol
Exact Mass530.12
IUPAC Nametert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(F)c(Cl)c(Br)cc2n1
InChIInChI=1S/C21H29BrClFN6O2/c1-21(2,3)32-20(31)30-10-8-29(9-11-30)18-15-14(12-13(22)16(23)17(15)24)26-19(27-18)25-6-7-28(4)5/h12H,6-11H2,1-5H3,(H,25,26,27)
InChIKeyHQAGIPKGJNABMK-UHFFFAOYSA-N
XLogP4.22
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.86
LogP ≤ 54.22
H-Bond Donors ≤ 51
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-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 57443705
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-(trifluoromethyl)pyridin-2-amine;N',N'-dimethylethane-1,2-diamine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158995382
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 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(7-bromo-8-chloro-6-fluoro-5-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 146251151
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
CID 58475478
CID 178002085
CID 178002085
tert-butyl 4-[5-bromo-6-(formamidomethyl)-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 58515978
tert-butyl 4-(7-bromo-4-carbonofluoridoyl-5-chloroquinazolin-2-yl)piperazine-1-carboxylate
CID 172803133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate (CID 172729728) is tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate is CN(C)CCNc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(F)c(Cl)c(Br)cc2n1.
What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is HQAGIPKGJNABMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrClFN6O2/c1-21(2,3)32-20(31)30-10-8-29(9-11-30)18-15-14(12-13(22)16(23)17(15)24)26-19(27-18)25-6-7-28(4)5/h12H,6-11H2,1-5H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 531.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-5-fluoroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172729728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).