N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine

C22H21FN6OS — CID 134269316

IUPACN-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)Cn3ccnc3C)c12
InChIInChI=1S/C22H21FN6OS/c1-13-8-17(28-31)10-19-21(13)22(26-12-25-19)27-18-5-4-16(23)9-20(18)30-14(2)11-29-7-6-24-15(29)3/h4-10,12,14H,11H2,1-3H3,(H,25,26,27)
InChIKeyKYUKDAQRJGGVNX-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.16
Rot. Bonds7

About N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine

N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine (PubChem CID 134269316) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
PubChem CID134269316
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC NameN-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
SMILESCc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)Cn3ccnc3C)c12
InChIInChI=1S/C22H21FN6OS/c1-13-8-17(28-31)10-19-21(13)22(26-12-25-19)27-18-5-4-16(23)9-20(18)30-14(2)11-29-7-6-24-15(29)3/h4-10,12,14H,11H2,1-3H3,(H,25,26,27)
InChIKeyKYUKDAQRJGGVNX-UHFFFAOYSA-N
XLogP5.16
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-fluoro-2-(1-pyridin-4-ylethoxy)phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269498
N-(2-but-3-yn-2-yloxy-4-fluorophenyl)-5-methyl-7-thionitrosoquinazolin-4-amine
CID 134269481
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
4-N-[2-[(2S)-1-aminopropan-2-yl]oxy-4-fluorophenyl]-5-methylquinazoline-4,7-diamine
CID 134269464
cyclopentanol;2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]acetamide
CID 144764685
4-[[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]methyl]piperidin-2-one
CID 134269393
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
N-[2-[2-[[7-[(dimethyl-λ4-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]ethyl]acetamide;formaldehyde
CID 144764594
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-λ4-sulfanylidene)amino]-N-[4-fluoro-2-(oxetan-3-yloxy)phenyl]-5-methylquinazolin-4-amine
CID 129117178
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-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
CID 90140714

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The IUPAC name of N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine (CID 134269316) is N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine is Cc1cc(N=S)cc2ncnc(Nc3ccc(F)cc3OC(C)Cn3ccnc3C)c12.
What is the InChIKey of N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
The InChIKey is KYUKDAQRJGGVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-13-8-17(28-31)10-19-21(13)22(26-12-25-19)27-18-5-4-16(23)9-20(18)30-14(2)11-29-7-6-24-15(29)3/h4-10,12,14H,11H2,1-3H3,(H,25,26,27).
What are the key properties of N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine?
N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine has a molecular weight of 436.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[1-(2-methylimidazol-1-yl)propan-2-yloxy]phenyl]-5-methyl-7-thionitrosoquinazolin-4-amine is sourced from PubChem (CID 134269316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).