(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile

C24H24FN5O3S — CID 129262452

IUPAC(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COCC3C#N)c12
InChIInChI=1S/C24H24FN5O3S/c1-15-8-18(30-34(31)6-2-3-7-34)10-20-23(15)24(28-14-27-20)29-19-5-4-17(25)9-21(19)33-22-13-32-12-16(22)11-26/h4-5,8-10,14,16,22H,2-3,6-7,12-13H2,1H3,(H,27,28,29)/t16?,22-/m0/s1
InChIKeyHNWUOUYCKCPSHE-XLDIYJRPSA-N
MW481.55 g/mol
LogP4.63
Rot. Bonds5

About (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile

(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile (PubChem CID 129262452) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile.

Molecular Properties

Compound Name(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
PubChem CID129262452
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COCC3C#N)c12
InChIInChI=1S/C24H24FN5O3S/c1-15-8-18(30-34(31)6-2-3-7-34)10-20-23(15)24(28-14-27-20)29-19-5-4-17(25)9-21(19)33-22-13-32-12-16(22)11-26/h4-5,8-10,14,16,22H,2-3,6-7,12-13H2,1H3,(H,27,28,29)/t16?,22-/m0/s1
InChIKeyHNWUOUYCKCPSHE-XLDIYJRPSA-N
XLogP4.63
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
(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
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
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
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-[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
(3S,3aR,6R,6aS)-6-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carbonitrile
CID 90140568
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
N-[2-[(3R,4S)-4-methoxyoxolan-3-yl]oxy-3-pyridinyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 118146032
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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile?
The IUPAC name of (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile (CID 129262452) is (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile.
What is the SMILES notation for (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile?
The canonical SMILES for (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile is Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H]3COCC3C#N)c12.
What is the InChIKey of (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile?
The InChIKey is HNWUOUYCKCPSHE-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-15-8-18(30-34(31)6-2-3-7-34)10-20-23(15)24(28-14-27-20)29-19-5-4-17(25)9-21(19)33-22-13-32-12-16(22)11-26/h4-5,8-10,14,16,22H,2-3,6-7,12-13H2,1H3,(H,27,28,29)/t16?,22-/m0/s1.
What are the key properties of (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile?
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile is sourced from PubChem (CID 129262452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).