N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine

C23H26F3N5O2S — CID 90140676

IUPACN-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCN(CC(F)F)C3)c12
InChIInChI=1S/C23H26F3N5O2S/c1-14-8-16(30-34(2,3)32)10-19-22(14)23(28-13-27-19)29-18-5-4-15(24)9-20(18)33-17-6-7-31(11-17)12-21(25)26/h4-5,8-10,13,17,21H,6-7,11-12H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyBSHJXFLHYBKUOX-QGZVFWFLSA-N
MW493.56 g/mol
LogP4.90
Rot. Bonds7

About N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine

N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine (PubChem CID 90140676) has the molecular formula C23H26F3N5O2S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
PubChem CID90140676
Molecular FormulaC23H26F3N5O2S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC NameN-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCN(CC(F)F)C3)c12
InChIInChI=1S/C23H26F3N5O2S/c1-14-8-16(30-34(2,3)32)10-19-22(14)23(28-13-27-19)29-18-5-4-15(24)9-20(18)33-17-6-7-31(11-17)12-21(25)26/h4-5,8-10,13,17,21H,6-7,11-12H2,1-3H3,(H,27,28,29)/t17-/m1/s1
InChIKeyBSHJXFLHYBKUOX-QGZVFWFLSA-N
XLogP4.90
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine with MolForge

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Related Compounds

1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
CID 144854822
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
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-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
CID 158893420
3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
CID 162060207
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]oxy]phenyl]-5-methylquinazolin-4-amine
CID 118145753
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine?
The IUPAC name of N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine (CID 90140676) is N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine.
What is the SMILES notation for N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine?
The canonical SMILES for N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCN(CC(F)F)C3)c12.
What is the InChIKey of N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine?
The InChIKey is BSHJXFLHYBKUOX-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F3N5O2S/c1-14-8-16(30-34(2,3)32)10-19-22(14)23(28-13-27-19)29-18-5-4-15(24)9-20(18)33-17-6-7-31(11-17)12-21(25)26/h4-5,8-10,13,17,21H,6-7,11-12H2,1-3H3,(H,27,28,29)/t17-/m1/s1.
What are the key properties of N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine?
N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine has a molecular weight of 493.56 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine is sourced from PubChem (CID 90140676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).