3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one

C23H25FN4O3S — CID 162060207

IUPAC3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3CCC(=O)C3)c12
InChIInChI=1S/C23H25FN4O3S/c1-14-8-17(28-32(2,3)30)11-20-22(14)23(26-13-25-20)27-19-7-5-16(24)10-21(19)31-12-15-4-6-18(29)9-15/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3,(H,25,26,27)
InChIKeyYZSPQSBBRNAPBT-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.93
Rot. Bonds6

About 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one

3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one (PubChem CID 162060207) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
PubChem CID162060207
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3CCC(=O)C3)c12
InChIInChI=1S/C23H25FN4O3S/c1-14-8-17(28-32(2,3)30)11-20-22(14)23(26-13-25-20)27-19-7-5-16(24)10-21(19)31-12-15-4-6-18(29)9-15/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3,(H,25,26,27)
InChIKeyYZSPQSBBRNAPBT-UHFFFAOYSA-N
XLogP4.93
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one with MolForge

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Launch Full Analysis

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
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
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
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
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714
1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
CID 144854822
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-[[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]oxy]phenyl]-5-methylquinazolin-4-amine
CID 118145753

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one?
The IUPAC name of 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one (CID 162060207) is 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one.
What is the SMILES notation for 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one?
The canonical SMILES for 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC3CCC(=O)C3)c12.
What is the InChIKey of 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one?
The InChIKey is YZSPQSBBRNAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14-8-17(28-32(2,3)30)11-20-22(14)23(26-13-25-20)27-19-7-5-16(24)10-21(19)31-12-15-4-6-18(29)9-15/h5,7-8,10-11,13,15H,4,6,9,12H2,1-3H3,(H,25,26,27).
What are the key properties of 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one?
3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one has a molecular weight of 456.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one is sourced from PubChem (CID 162060207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).