tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane

C28H34F5N5O2 — CID 163881960

IUPACtert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(F)nc3c2F)n1
InChIInChI=1S/C26H28F5N5O2.C2H6/c1-13-12-16-20(19(27)17(13)21-18(26(29,30)31)14(2)11-15(3)32-21)33-23(28)34-22(16)35-7-9-36(10-8-35)24(37)38-25(4,5)6;1-2/h11-12H,7-10H2,1-6H3;1-2H3
InChIKeyPUACRRKDKNJKPN-UHFFFAOYSA-N
MW567.60 g/mol
LogP7.00
Rot. Bonds2

About tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane (PubChem CID 163881960) has the molecular formula C28H34F5N5O2 and a molecular weight of 567.60 g/mol. Its IUPAC name is tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane
PubChem CID163881960
Molecular FormulaC28H34F5N5O2
Molecular Weight567.60 g/mol
Exact Mass567.26
IUPAC Nametert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(F)nc3c2F)n1
InChIInChI=1S/C26H28F5N5O2.C2H6/c1-13-12-16-20(19(27)17(13)21-18(26(29,30)31)14(2)11-15(3)32-21)33-23(28)34-22(16)35-7-9-36(10-8-35)24(37)38-25(4,5)6;1-2/h11-12H,7-10H2,1-6H3;1-2H3
InChIKeyPUACRRKDKNJKPN-UHFFFAOYSA-N
XLogP7.00
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

Ethyl 4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 2950708
1-[(3R)-3-methyl-4-[6-(2-methyl-5-propan-2-ylphenyl)-2-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 71238988
US11236068, Example 29
CID 146624838
US11236068, Example 21
CID 146624939
US11236068, Example 28
CID 153500941
Ethyl 4-[6,8-dimethyl-2-(trifluoromethyl)-4-quinazolinyl]-1-piperazinecarboxylate
CID 993364
4-(7-Methyl-2-phenyl-[1,8]naphthyridin-4-yl)-piperazine-1-carboxylic acid ethyl ester
CID 10643254
2,2,2-Trifluoro-1-[4-(6-methyl-4-phenylquinazolin-2-yl)piperazin-1-yl]ethanone
CID 1069550
Ethyl 4-[2-(2-fluorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 6617101
US20240247015, Example 91
CID 170783185
tert-butyl 4-[6-methyl-2-[(4-methyl-8,9-dihydro-7H-cyclopenta[h]quinazolin-2-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 172438878
Tert-butyl 4-[6-methyl-2-[(4-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-2-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 172452128

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane (CID 163881960) is tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane is CC.Cc1cc(C)c(C(F)(F)F)c(-c2c(C)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(F)nc3c2F)n1.
What is the InChIKey of tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane?
The InChIKey is PUACRRKDKNJKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5N5O2.C2H6/c1-13-12-16-20(19(27)17(13)21-18(26(29,30)31)14(2)11-15(3)32-21)33-23(28)34-22(16)35-7-9-36(10-8-35)24(37)38-25(4,5)6;1-2/h11-12H,7-10H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane has a molecular weight of 567.60 g/mol, XLogP of 7.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[4,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]-2,8-difluoro-6-methylquinazolin-4-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 163881960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).