tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

C23H27ClN6O4S — CID 146625086

IUPACtert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4S(C)(=O)=O)c(Cl)cc23)CC1
InChIInChI=1S/C23H27ClN6O4S/c1-23(2,3)34-22(31)30-9-7-29(8-10-30)21-15-11-16(24)14(12-17(15)26-13-27-21)20-18(35(4,32)33)5-6-19(25)28-20/h5-6,11-13H,7-10H2,1-4H3,(H2,25,28)
InChIKeyXHUIGQJZKGRUQT-UHFFFAOYSA-N
MW519.03 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625086) has the molecular formula C23H27ClN6O4S and a molecular weight of 519.03 g/mol. Its IUPAC name is tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625086
Molecular FormulaC23H27ClN6O4S
Molecular Weight519.03 g/mol
Exact Mass518.15
IUPAC Nametert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4S(C)(=O)=O)c(Cl)cc23)CC1
InChIInChI=1S/C23H27ClN6O4S/c1-23(2,3)34-22(31)30-9-7-29(8-10-30)21-15-11-16(24)14(12-17(15)26-13-27-21)20-18(35(4,32)33)5-6-19(25)28-20/h5-6,11-13H,7-10H2,1-4H3,(H2,25,28)
InChIKeyXHUIGQJZKGRUQT-UHFFFAOYSA-N
XLogP3.39
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylic acid
CID 155267470
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146624950
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-[7-(3-amino-8-fluoroisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 146625067
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118011155
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716
6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-(difluoromethyl)pyridin-2-amine
CID 158458481
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (CID 146625086) is tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4S(C)(=O)=O)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is XHUIGQJZKGRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4S/c1-23(2,3)34-22(31)30-9-7-29(8-10-30)21-15-11-16(24)14(12-17(15)26-13-27-21)20-18(35(4,32)33)5-6-19(25)28-20/h5-6,11-13H,7-10H2,1-4H3,(H2,25,28).
What are the key properties of tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 519.03 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).