2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane

C25H32ClFN4O4 — CID 144854834

IUPAC2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane
SMILESC=Nc1cc(Cl)c2c(Nc3ccc(F)cc3O)ncnc2c1.C=O.CCCCC.OC1CCOC1
InChIInChI=1S/C15H10ClFN4O.C5H12.C4H8O2.CH2O/c1-18-9-5-10(16)14-12(6-9)19-7-20-15(14)21-11-3-2-8(17)4-13(11)22;1-3-5-4-2;5-4-1-2-6-3-4;1-2/h2-7,22H,1H2,(H,19,20,21);3-5H2,1-2H3;4-5H,1-3H2;1H2
InChIKeyFXRNKJWFCRBFFW-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.98
Rot. Bonds5

About 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane

2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane (PubChem CID 144854834) has the molecular formula C25H32ClFN4O4 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane.

Molecular Properties

Compound Name2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane
PubChem CID144854834
Molecular FormulaC25H32ClFN4O4
Molecular Weight507.01 g/mol
Exact Mass506.21
IUPAC Name2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane
SMILESC=Nc1cc(Cl)c2c(Nc3ccc(F)cc3O)ncnc2c1.C=O.CCCCC.OC1CCOC1
InChIInChI=1S/C15H10ClFN4O.C5H12.C4H8O2.CH2O/c1-18-9-5-10(16)14-12(6-9)19-7-20-15(14)21-11-3-2-8(17)4-13(11)22;1-3-5-4-2;5-4-1-2-6-3-4;1-2/h2-7,22H,1H2,(H,19,20,21);3-5H2,1-2H3;4-5H,1-3H2;1H2
InChIKeyFXRNKJWFCRBFFW-UHFFFAOYSA-N
XLogP5.98
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-2-(oxolan-3-yloxy)phenyl]-5-methyl-7-(methylideneamino)quinazolin-4-amine;formaldehyde;pentane
CID 144854884
5-chloro-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine;methane
CID 158832079
5-fluoro-2-methylphenol;oxolan-3-ol
CID 144854815
N-[2-[[(3aR,6R,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 75201808
(3S,4S)-4-[5-fluoro-2-[[7-[[(4-hydroxycyclohexyl)-methyl-oxo-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256762
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[2-[[(3R,3aR,6R)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-chloro-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]quinazolin-4-amine
CID 129116228
5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenol
CID 123276195
7-[(tert-butyl-methyl-oxo-λ6-sulfanylidene)amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 90140698
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(3S,4R)-4-[5-fluoro-2-[[5-fluoro-7-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane?
The IUPAC name of 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane (CID 144854834) is 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane.
What is the SMILES notation for 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane?
The canonical SMILES for 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane is C=Nc1cc(Cl)c2c(Nc3ccc(F)cc3O)ncnc2c1.C=O.CCCCC.OC1CCOC1.
What is the InChIKey of 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane?
The InChIKey is FXRNKJWFCRBFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O.C5H12.C4H8O2.CH2O/c1-18-9-5-10(16)14-12(6-9)19-7-20-15(14)21-11-3-2-8(17)4-13(11)22;1-3-5-4-2;5-4-1-2-6-3-4;1-2/h2-7,22H,1H2,(H,19,20,21);3-5H2,1-2H3;4-5H,1-3H2;1H2.
What are the key properties of 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane?
2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane has a molecular weight of 507.01 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-7-(methylideneamino)quinazolin-4-yl]amino]-5-fluorophenol;formaldehyde;oxolan-3-ol;pentane is sourced from PubChem (CID 144854834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).