methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate

C25H29ClFN5O4 — CID 70205822

IUPACmethyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(CC(=O)OC)CC1
InChIInChI=1S/C25H29ClFN5O4/c1-4-23(32-9-7-31(8-10-32)14-24(33)35-3)36-22-12-17-20(13-21(22)34-2)28-15-29-25(17)30-16-5-6-19(27)18(26)11-16/h5-6,11-13,15,23H,4,7-10,14H2,1-3H3,(H,28,29,30)
InChIKeyWWJYOEDFWYKYRW-UHFFFAOYSA-N
MW517.99 g/mol
LogP4.08
Rot. Bonds9

About methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate

methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate (PubChem CID 70205822) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
PubChem CID70205822
Molecular FormulaC25H29ClFN5O4
Molecular Weight517.99 g/mol
Exact Mass517.19
IUPAC Namemethyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
SMILESCCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(CC(=O)OC)CC1
InChIInChI=1S/C25H29ClFN5O4/c1-4-23(32-9-7-31(8-10-32)14-24(33)35-3)36-22-12-17-20(13-21(22)34-2)28-15-29-25(17)30-16-5-6-19(27)18(26)11-16/h5-6,11-13,15,23H,4,7-10,14H2,1-3H3,(H,28,29,30)
InChIKeyWWJYOEDFWYKYRW-UHFFFAOYSA-N
XLogP4.08
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.99
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 91395984
9-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 90732012
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5,5-dimethylmorpholin-2-one
CID 90988665
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
pentadecyl 4-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxobutanoate
CID 118714954
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate (CID 70205822) is methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate is CCC(Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC)N1CCN(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate?
The InChIKey is WWJYOEDFWYKYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-4-23(32-9-7-31(8-10-32)14-24(33)35-3)36-22-12-17-20(13-21(22)34-2)28-15-29-25(17)30-16-5-6-19(27)18(26)11-16/h5-6,11-13,15,23H,4,7-10,14H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate?
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate has a molecular weight of 517.99 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 70205822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).