4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol

C23H27FN4O3S — CID 90140625

IUPAC4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C23H27FN4O3S/c1-14-10-16(28-32(2,3)30)12-20-22(14)23(26-13-25-20)27-19-9-4-15(24)11-21(19)31-18-7-5-17(29)6-8-18/h4,9-13,17-18,29H,5-8H2,1-3H3,(H,25,26,27)
InChIKeyYQTXZFIRTGHNHH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.86
Rot. Bonds5

About 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol

4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol (PubChem CID 90140625) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
PubChem CID90140625
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
InChIInChI=1S/C23H27FN4O3S/c1-14-10-16(28-32(2,3)30)12-20-22(14)23(26-13-25-20)27-19-9-4-15(24)11-21(19)31-18-7-5-17(29)6-8-18/h4,9-13,17-18,29H,5-8H2,1-3H3,(H,25,26,27)
InChIKeyYQTXZFIRTGHNHH-UHFFFAOYSA-N
XLogP4.86
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol with MolForge

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Related Compounds

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-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
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
CID 144854822
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
(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
3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
CID 162060207
4-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]cyclohexan-1-ol;methanethiol
CID 144622962
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
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
(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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol (CID 90140625) is 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.
What is the InChIKey of 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol?
The InChIKey is YQTXZFIRTGHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-14-10-16(28-32(2,3)30)12-20-22(14)23(26-13-25-20)27-19-9-4-15(24)11-21(19)31-18-7-5-17(29)6-8-18/h4,9-13,17-18,29H,5-8H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol?
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol has a molecular weight of 458.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol is sourced from PubChem (CID 90140625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).