N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide

C34H33F3N6O3S — CID 142372931

IUPACN-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCNC(=O)CNc1cc(-c2cccnc2)ccc1C
InChIInChI=1S/C34H33F3N6O3S/c1-21-9-10-23(24-7-5-11-39-18-24)15-27(21)41-19-31(44)40-12-13-43-32(38)26-16-29(45-2)30(46-3)17-28(26)42-33(43)47-20-22-6-4-8-25(14-22)34(35,36)37/h4-11,14-18,38,41H,12-13,19-20H2,1-3H3,(H,40,44)/b38-32-
InChIKeyJTWMTPNLNNENRX-IFZQRFIDSA-N
MW662.74 g/mol
LogP6.44
Rot. Bonds12

About N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide

N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide (PubChem CID 142372931) has the molecular formula C34H33F3N6O3S and a molecular weight of 662.74 g/mol. Its IUPAC name is N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide
PubChem CID142372931
Molecular FormulaC34H33F3N6O3S
Molecular Weight662.74 g/mol
Exact Mass662.23
IUPAC NameN-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCNC(=O)CNc1cc(-c2cccnc2)ccc1C
InChIInChI=1S/C34H33F3N6O3S/c1-21-9-10-23(24-7-5-11-39-18-24)15-27(21)41-19-31(44)40-12-13-43-32(38)26-16-29(45-2)30(46-3)17-28(26)42-33(43)47-20-22-6-4-8-25(14-22)34(35,36)37/h4-11,14-18,38,41H,12-13,19-20H2,1-3H3,(H,40,44)/b38-32-
InChIKeyJTWMTPNLNNENRX-IFZQRFIDSA-N
XLogP6.44
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890915
N-(3-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890916
N-(2-ethylphenyl)-2-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]acetamide
CID 20890917
6,7-dimethoxy-2-[(4-nitrophenyl)methylsulfanyl]-3-octylquinazolin-4-imine
CID 5125632
2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine
CID 4563478
3-(3,4-dimethoxyphenyl)-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730880
[3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone
CID 135142636
N-[2-[4-imino-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2-dihydroquinazolin-3-yl]ethyl]-5-pyridin-3-yl-1H-indole-2-carboxamide
CID 146510871
N-(2-methoxyethyl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609383
2-[6,7-dimethoxy-4-oxo-3-[2-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 164883462
3-[4-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 35774140
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide?
The IUPAC name of N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide (CID 142372931) is N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide.
What is the SMILES notation for N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide?
The canonical SMILES for N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SCc2cccc(C(F)(F)F)c2)n1CCNC(=O)CNc1cc(-c2cccnc2)ccc1C.
What is the InChIKey of N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide?
The InChIKey is JTWMTPNLNNENRX-IFZQRFIDSA-N. The full InChI is InChI=1S/C34H33F3N6O3S/c1-21-9-10-23(24-7-5-11-39-18-24)15-27(21)41-19-31(44)40-12-13-43-32(38)26-16-29(45-2)30(46-3)17-28(26)42-33(43)47-20-22-6-4-8-25(14-22)34(35,36)37/h4-11,14-18,38,41H,12-13,19-20H2,1-3H3,(H,40,44)/b38-32-.
What are the key properties of N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide?
N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide has a molecular weight of 662.74 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-imino-6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-3-yl]ethyl]-2-(2-methyl-5-pyridin-3-ylanilino)acetamide is sourced from PubChem (CID 142372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).