tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide

C24H27F3N6O4S — CID 161253354

IUPACtert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O
InChIInChI=1S/C24H27F3N6O2.O2S/c1-14-11-16-18(12-15(14)20-17(24(25,26)27)5-6-19(28)31-20)29-13-30-21(16)32-7-9-33(10-8-32)22(34)35-23(2,3)4;1-3-2/h5-6,11-13H,7-10H2,1-4H3,(H2,28,31);
InChIKeyVBOKJFSYFNXPIW-UHFFFAOYSA-N
MW552.58 g/mol
LogP3.99
Rot. Bonds2

About tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide (PubChem CID 161253354) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide
PubChem CID161253354
Molecular FormulaC24H27F3N6O4S
Molecular Weight552.58 g/mol
Exact Mass552.18
IUPAC Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O
InChIInChI=1S/C24H27F3N6O2.O2S/c1-14-11-16-18(12-15(14)20-17(24(25,26)27)5-6-19(28)31-20)29-13-30-21(16)32-7-9-33(10-8-32)22(34)35-23(2,3)4;1-3-2/h5-6,11-13H,7-10H2,1-4H3,(H2,28,31);
InChIKeyVBOKJFSYFNXPIW-UHFFFAOYSA-N
XLogP3.99
TPSA131.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide with MolForge

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Related Compounds

tert-butyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]carbamate
CID 155249657
tert-butyl N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
CID 155522396
Tert-butyl 4-[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 155541291
Ethyl 4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-phenyl]methylamino]piperidine-1-carboxylate
CID 145452988
US11236068, Example 29
CID 146624838
US11236068, Example 20
CID 146624920
US11236068, Example 21
CID 146624939
US11236068, Example 28
CID 153500941
N-[2-[[6-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amino]ethyl]acetamide
CID 3233180
tert-butyl N-methyl-N-[2-[[5-[4-(pyrazin-2-ylamino)quinolin-7-yl]pyrimidin-2-yl]amino]ethyl]carbamate
CID 155530423
tert-butyl (3S)-3-[[6-(6-amino-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145969875
tert-butyl (3S)-3-[[6-(2-aminopyrimidin-5-yl)quinazolin-4-yl]amino]pyrrolidine-1-carboxylate
CID 145970384

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide?
The IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide (CID 161253354) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide?
The canonical SMILES for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1nc(N)ccc1C(F)(F)F.O=S=O.
What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide?
The InChIKey is VBOKJFSYFNXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2.O2S/c1-14-11-16-18(12-15(14)20-17(24(25,26)27)5-6-19(28)31-20)29-13-30-21(16)32-7-9-33(10-8-32)22(34)35-23(2,3)4;1-3-2/h5-6,11-13H,7-10H2,1-4H3,(H2,28,31);.
What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide?
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide has a molecular weight of 552.58 g/mol, XLogP of 3.99, 2 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-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 161253354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).