N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine

C22H18FN5OS — CID 134269498

IUPACN-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)c3ccncc3)c12
InChIInChI=1S/C22H18FN5OS/c1-13-9-17(28-30)11-19-21(13)22(26-12-25-19)27-18-4-3-16(23)10-20(18)29-14(2)15-5-7-24-8-6-15/h3-12,14H,1-2H3,(H,25,26,27)
InChIKeyNNLDAZLMBCUZCE-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.72
Rot. Bonds6

About N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine

N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine (PubChem CID 134269498) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
PubChem CID134269498
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC NameN-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)c3ccncc3)c12
InChIInChI=1S/C22H18FN5OS/c1-13-9-17(28-30)11-19-21(13)22(26-12-25-19)27-18-4-3-16(23)10-20(18)29-14(2)15-5-7-24-8-6-15/h3-12,14H,1-2H3,(H,25,26,27)
InChIKeyNNLDAZLMBCUZCE-UHFFFAOYSA-N
XLogP5.72
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269481
N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269316
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
7-[(dimethyl-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(methyl-oxo-propan-2-yl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256753

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The IUPAC name of N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine (CID 134269498) is N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine is Cc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)c3ccncc3)c12.
What is the InChIKey of N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The InChIKey is NNLDAZLMBCUZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c1-13-9-17(28-30)11-19-21(13)22(26-12-25-19)27-18-4-3-16(23)10-20(18)29-14(2)15-5-7-24-8-6-15/h3-12,14H,1-2H3,(H,25,26,27).
What are the key properties of N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine has a molecular weight of 419.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine is sourced from PubChem (CID 134269498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).