tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate

C26H30FN5O3S — CID 90140552

IUPACtert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate
SMILESC#S(\C)=N\c1cc(C)c2c(Nc3ccc(F)cc3OC3CC(NC(=O)OC(C)(C)C)C3)ncnc2c1
InChIInChI=1S/C26H30FN5O3S/c1-15-9-18(32-36(5)6)13-21-23(15)24(29-14-28-21)31-20-8-7-16(27)10-22(20)34-19-11-17(12-19)30-25(33)35-26(2,3)4/h5,7-10,13-14,17,19H,11-12H2,1-4,6H3,(H,30,33)(H,28,29,31)
InChIKeyQNSCHBPRNHJQFN-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate (PubChem CID 90140552) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate
PubChem CID90140552
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Nametert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate
SMILESC#S(\C)=N\c1cc(C)c2c(Nc3ccc(F)cc3OC3CC(NC(=O)OC(C)(C)C)C3)ncnc2c1
InChIInChI=1S/C26H30FN5O3S/c1-15-9-18(32-36(5)6)13-21-23(15)24(29-14-28-21)31-20-8-7-16(27)10-22(20)34-19-11-17(12-19)30-25(33)35-26(2,3)4/h5,7-10,13-14,17,19H,11-12H2,1-4,6H3,(H,30,33)(H,28,29,31)
InChIKeyQNSCHBPRNHJQFN-UHFFFAOYSA-N
XLogP5.91
TPSA97.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate with MolForge

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Related Compounds

7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 76781878
methyl 4-[4-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76781911
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
tert-butyl (3R)-3-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 90140686
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
CID 144854822
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate (CID 90140552) is tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate is C#S(\C)=N\c1cc(C)c2c(Nc3ccc(F)cc3OC3CC(NC(=O)OC(C)(C)C)C3)ncnc2c1.
What is the InChIKey of tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate?
The InChIKey is QNSCHBPRNHJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-15-9-18(32-36(5)6)13-21-23(15)24(29-14-28-21)31-20-8-7-16(27)10-22(20)34-19-11-17(12-19)30-25(33)35-26(2,3)4/h5,7-10,13-14,17,19H,11-12H2,1-4,6H3,(H,30,33)(H,28,29,31).
What are the key properties of tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate?
tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 90140552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).