7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine

C24H29FN4O3S — CID 90140698

IUPAC7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c12
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,8-9,13H2,1-5H3,(H,26,27,28)/t18-,33?/m0/s1
InChIKeyPFRCCPSHBLHCBJ-YFIRRCFKSA-N
MW472.59 g/mol
LogP5.52
Rot. Bonds5

About 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine

7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine (PubChem CID 90140698) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
PubChem CID90140698
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c12
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,8-9,13H2,1-5H3,(H,26,27,28)/t18-,33?/m0/s1
InChIKeyPFRCCPSHBLHCBJ-YFIRRCFKSA-N
XLogP5.52
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
CID 144854884
7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
CID 123438691
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
CID 158893420
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753
(3S,4S)-4-[5-fluoro-2-[[7-[[(4-hydroxycyclohexyl)-methyl-oxo-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256762

Frequently Asked Questions

What is the IUPAC name of 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The IUPAC name of 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine (CID 90140698) is 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine.
What is the SMILES notation for 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The canonical SMILES for 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine is Cc1cc(N=S(C)(=O)C(C)(C)C)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CCOC3)c12.
What is the InChIKey of 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The InChIKey is PFRCCPSHBLHCBJ-YFIRRCFKSA-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,8-9,13H2,1-5H3,(H,26,27,28)/t18-,33?/m0/s1.
What are the key properties of 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine has a molecular weight of 472.59 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine is sourced from PubChem (CID 90140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).