7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine

C24H29FN4O3S — CID 123438691

IUPAC7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
SMILESC=S(=O)(Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1)C(C)(C)C
InChIInChI=1S/C24H29FN4O3S/c1-15-10-17(29-33(5,30)24(2,3)4)12-20-22(15)23(27-14-26-20)28-19-7-6-16(25)11-21(19)32-18-8-9-31-13-18/h6-7,10-12,14,18H,5,8-9,13H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyCQFZITHASBJUJF-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.83
Rot. Bonds6

About 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine

7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine (PubChem CID 123438691) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine.

Molecular Properties

Compound Name7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
PubChem CID123438691
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
SMILESC=S(=O)(Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1)C(C)(C)C
InChIInChI=1S/C24H29FN4O3S/c1-15-10-17(29-33(5,30)24(2,3)4)12-20-22(15)23(27-14-26-20)28-19-7-6-16(25)11-21(19)32-18-8-9-31-13-18/h6-7,10-12,14,18H,5,8-9,13H2,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyCQFZITHASBJUJF-UHFFFAOYSA-N
XLogP4.83
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(1,3-dioxan-5-yloxy)-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123770047
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
4-N-[4-fluoro-2-(6-methoxyoxan-3-yl)oxyphenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123585051
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
CID 144854884
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
3-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]oxolan-2-one
CID 123946237
4-N-[2-(3-ethenylcyclobutyl)oxy-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123618376
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123689510
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 24765447

Frequently Asked Questions

What is the IUPAC name of 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine?
The IUPAC name of 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine (CID 123438691) is 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine.
What is the SMILES notation for 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine?
The canonical SMILES for 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine is C=S(=O)(Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1)C(C)(C)C.
What is the InChIKey of 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine?
The InChIKey is CQFZITHASBJUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-15-10-17(29-33(5,30)24(2,3)4)12-20-22(15)23(27-14-26-20)28-19-7-6-16(25)11-21(19)32-18-8-9-31-13-18/h6-7,10-12,14,18H,5,8-9,13H2,1-4H3,(H,29,30)(H,26,27,28).
What are the key properties of 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine?
7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine has a molecular weight of 472.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine is sourced from PubChem (CID 123438691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).