1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one

C26H32ClFN4O3 — CID 143021806

IUPAC1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
SMILESCCC(CN(C)CC(=O)C(C)CC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C26H32ClFN4O3/c1-6-16(3)22(33)14-32(4)13-17(7-2)35-24-11-18-21(12-23(24)34-5)29-15-30-26(18)31-20-10-8-9-19(27)25(20)28/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,29,30,31)
InChIKeyTZGHTWGMJJEYDS-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.88
Rot. Bonds12

About 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one

1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one (PubChem CID 143021806) has the molecular formula C26H32ClFN4O3 and a molecular weight of 503.02 g/mol. Its IUPAC name is 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
PubChem CID143021806
Molecular FormulaC26H32ClFN4O3
Molecular Weight503.02 g/mol
Exact Mass502.21
IUPAC Name1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
SMILESCCC(CN(C)CC(=O)C(C)CC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C26H32ClFN4O3/c1-6-16(3)22(33)14-32(4)13-17(7-2)35-24-11-18-21(12-23(24)34-5)29-15-30-26(18)31-20-10-8-9-19(27)25(20)28/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,29,30,31)
InChIKeyTZGHTWGMJJEYDS-UHFFFAOYSA-N
XLogP5.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide
CID 143021863
N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine
CID 172621914
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 58815416
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one?
The IUPAC name of 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one (CID 143021806) is 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one.
What is the SMILES notation for 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one?
The canonical SMILES for 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one is CCC(CN(C)CC(=O)C(C)CC)Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one?
The InChIKey is TZGHTWGMJJEYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN4O3/c1-6-16(3)22(33)14-32(4)13-17(7-2)35-24-11-18-21(12-23(24)34-5)29-15-30-26(18)31-20-10-8-9-19(27)25(20)28/h8-12,15-17H,6-7,13-14H2,1-5H3,(H,29,30,31).
What are the key properties of 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one?
1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one has a molecular weight of 503.02 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one is sourced from PubChem (CID 143021806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).