N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde

C22H26FN5O3S — CID 144764594

IUPACN-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
SMILESC=O.CC(=O)NCCOc1cc(F)ccc1Nc1ncnc2cc(N=S(C)C)cc(C)c12
InChIInChI=1S/C21H24FN5O2S.CH2O/c1-13-9-16(27-30(3)4)11-18-20(13)21(25-12-24-18)26-17-6-5-15(22)10-19(17)29-8-7-23-14(2)28;1-2/h5-6,9-12H,7-8H2,1-4H3,(H,23,28)(H,24,25,26);1H2
InChIKeyCIZUDFBAMBUGSB-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.84
Rot. Bonds7

About N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde

N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde (PubChem CID 144764594) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde.

Molecular Properties

Compound NameN-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
PubChem CID144764594
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC NameN-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
SMILESC=O.CC(=O)NCCOc1cc(F)ccc1Nc1ncnc2cc(N=S(C)C)cc(C)c12
InChIInChI=1S/C21H24FN5O2S.CH2O/c1-13-9-16(27-30(3)4)11-18-20(13)21(25-12-24-18)26-17-6-5-15(22)10-19(17)29-8-7-23-14(2)28;1-2/h5-6,9-12H,7-8H2,1-4H3,(H,23,28)(H,24,25,26);1H2
InChIKeyCIZUDFBAMBUGSB-UHFFFAOYSA-N
XLogP3.84
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde with MolForge

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Related Compounds

7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
tert-butyl N-[3-[5-fluoro-2-[[5-methyl-7-[[methyl(methylidyne)-λ6-sulfanylidene]amino]quinazolin-4-yl]amino]phenoxy]cyclobutyl]carbamate
CID 90140552
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269481
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
(6R)-6-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-fluoroquinazolin-4-yl]amino]-5-fluorophenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 129116256
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
CID 144854884

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde?
The IUPAC name of N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde (CID 144764594) is N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde.
What is the SMILES notation for N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde?
The canonical SMILES for N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde is C=O.CC(=O)NCCOc1cc(F)ccc1Nc1ncnc2cc(N=S(C)C)cc(C)c12.
What is the InChIKey of N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde?
The InChIKey is CIZUDFBAMBUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S.CH2O/c1-13-9-16(27-30(3)4)11-18-20(13)21(25-12-24-18)26-17-6-5-15(22)10-19(17)29-8-7-23-14(2)28;1-2/h5-6,9-12H,7-8H2,1-4H3,(H,23,28)(H,24,25,26);1H2.
What are the key properties of N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde?
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde has a molecular weight of 459.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde is sourced from PubChem (CID 144764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).