N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane

C26H33FN4O3 — CID 144854884

IUPACN-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
SMILESC=Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1.C=O.CCCCC
InChIInChI=1S/C20H19FN4O2.C5H12.CH2O/c1-12-7-14(22-2)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26-10-15;1-3-5-4-2;1-2/h3-4,7-9,11,15H,2,5-6,10H2,1H3,(H,23,24,25);3-5H2,1-2H3;1H2
InChIKeyMSKBFJVDJULDCA-UHFFFAOYSA-N
MW468.57 g/mol
LogP6.33
Rot. Bonds7

About N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane

N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane (PubChem CID 144854884) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane.

Molecular Properties

Compound NameN-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
PubChem CID144854884
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC NameN-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
SMILESC=Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1.C=O.CCCCC
InChIInChI=1S/C20H19FN4O2.C5H12.CH2O/c1-12-7-14(22-2)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26-10-15;1-3-5-4-2;1-2/h3-4,7-9,11,15H,2,5-6,10H2,1H3,(H,23,24,25);3-5H2,1-2H3;1H2
InChIKeyMSKBFJVDJULDCA-UHFFFAOYSA-N
XLogP6.33
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
7-N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methylquinazoline-4,7-diamine
CID 123438691
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-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane
CID 144854834
5-fluoro-4-N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]quinazoline-4,7-diamine
CID 129116287
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
4-N-[2-(1,3-dioxan-5-yloxy)-4-fluorophenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
CID 123770047
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
CID 158893420

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane?
The IUPAC name of N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane (CID 144854884) is N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane.
What is the SMILES notation for N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane?
The canonical SMILES for N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane is C=Nc1cc(C)c2c(Nc3ccc(F)cc3OC3CCOC3)ncnc2c1.C=O.CCCCC.
What is the InChIKey of N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane?
The InChIKey is MSKBFJVDJULDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2.C5H12.CH2O/c1-12-7-14(22-2)9-17-19(12)20(24-11-23-17)25-16-4-3-13(21)8-18(16)27-15-5-6-26-10-15;1-3-5-4-2;1-2/h3-4,7-9,11,15H,2,5-6,10H2,1H3,(H,23,24,25);3-5H2,1-2H3;1H2.
What are the key properties of N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane?
N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane has a molecular weight of 468.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane is sourced from PubChem (CID 144854884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).