4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one

C25H27ClFN5O3 — CID 24999367

IUPAC4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCNC(=O)C2)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-34-21-12-20-17(25(30-14-29-20)31-19-4-2-3-18(26)24(19)27)11-22(21)35-16-7-5-15(6-8-16)32-10-9-28-23(33)13-32/h2-4,11-12,14-16H,5-10,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyFZDNMMOEFYCJRO-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.30
Rot. Bonds6

About 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one

4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one (PubChem CID 24999367) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
PubChem CID24999367
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCNC(=O)C2)CC1
InChIInChI=1S/C25H27ClFN5O3/c1-34-21-12-20-17(25(30-14-29-20)31-19-4-2-3-18(26)24(19)27)11-22(21)35-16-7-5-15(6-8-16)32-10-9-28-23(33)13-32/h2-4,11-12,14-16H,5-10,13H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyFZDNMMOEFYCJRO-UHFFFAOYSA-N
XLogP4.30
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-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

1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 44814818
chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one
CID 143936509
(3S)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N,N-dimethylpiperidine-3-carboxamide
CID 59158203
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazine-1-carboxamide
CID 58294878
4-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexyl]piperazin-2-one
CID 59158179
(2R)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperidine-2-carboxamide
CID 59158217
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?
The IUPAC name of 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one (CID 24999367) is 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?
The canonical SMILES for 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCNC(=O)C2)CC1.
What is the InChIKey of 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?
The InChIKey is FZDNMMOEFYCJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-34-21-12-20-17(25(30-14-29-20)31-19-4-2-3-18(26)24(19)27)11-22(21)35-16-7-5-15(6-8-16)32-10-9-28-23(33)13-32/h2-4,11-12,14-16H,5-10,13H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?
4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one has a molecular weight of 499.97 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one is sourced from PubChem (CID 24999367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).