(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol

C24H28FN5O3S — CID 118146183

IUPAC(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CN(C)C[C@@H]3O)c12
InChIInChI=1S/C24H28FN5O3S/c1-15-9-17(29-34(32)7-3-4-8-34)11-19-23(15)24(27-14-26-19)28-18-6-5-16(25)10-21(18)33-22-13-30(2)12-20(22)31/h5-6,9-11,14,20,22,31H,3-4,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-,22-/m0/s1
InChIKeyUJGFZVPXWYDIQU-UNMCSNQZSA-N
MW485.59 g/mol
LogP3.77
Rot. Bonds5

About (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol

(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol (PubChem CID 118146183) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
PubChem CID118146183
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CN(C)C[C@@H]3O)c12
InChIInChI=1S/C24H28FN5O3S/c1-15-9-17(29-34(32)7-3-4-8-34)11-19-23(15)24(27-14-26-19)28-18-6-5-16(25)10-21(18)33-22-13-30(2)12-20(22)31/h5-6,9-11,14,20,22,31H,3-4,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-,22-/m0/s1
InChIKeyUJGFZVPXWYDIQU-UNMCSNQZSA-N
XLogP3.77
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol with MolForge

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Related Compounds

(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570
N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
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
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
CID 158832079
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
1-[(3R,4R)-3-methoxy-4-[[3-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]pyrrolidin-1-yl]ethanone
CID 118146055

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol (CID 118146183) is (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol is Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CN(C)C[C@@H]3O)c12.
What is the InChIKey of (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol?
The InChIKey is UJGFZVPXWYDIQU-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H28FN5O3S/c1-15-9-17(29-34(32)7-3-4-8-34)11-19-23(15)24(27-14-26-19)28-18-6-5-16(25)10-21(18)33-22-13-30(2)12-20(22)31/h5-6,9-11,14,20,22,31H,3-4,7-8,12-13H2,1-2H3,(H,26,27,28)/t20-,22-/m0/s1.
What are the key properties of (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol?
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol has a molecular weight of 485.59 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 118146183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).