4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one

C27H30ClFN4O4 — CID 18762732

IUPAC4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
SMILESCN(CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CCCC1)C1COC(=O)C1
InChIInChI=1S/C27H30ClFN4O4/c1-33(19-11-26(34)37-15-19)8-9-35-24-12-20-23(13-25(24)36-14-17-4-2-3-5-17)30-16-31-27(20)32-18-6-7-22(29)21(28)10-18/h6-7,10,12-13,16-17,19H,2-5,8-9,11,14-15H2,1H3,(H,30,31,32)
InChIKeyMQNVZWJAFPETRQ-UHFFFAOYSA-N
MW529.01 g/mol
LogP5.36
Rot. Bonds10

About 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one

4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one (PubChem CID 18762732) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
PubChem CID18762732
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
SMILESCN(CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CCCC1)C1COC(=O)C1
InChIInChI=1S/C27H30ClFN4O4/c1-33(19-11-26(34)37-15-19)8-9-35-24-12-20-23(13-25(24)36-14-17-4-2-3-5-17)30-16-31-27(20)32-18-6-7-22(29)21(28)10-18/h6-7,10,12-13,16-17,19H,2-5,8-9,11,14-15H2,1H3,(H,30,31,32)
InChIKeyMQNVZWJAFPETRQ-UHFFFAOYSA-N
XLogP5.36
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one with MolForge

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Related Compounds

4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclopentyl-2-methoxyquinazolin-7-yl]oxyethyl-methylamino]oxolan-2-one
CID 70204536
N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
CID 68968717
5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
CID 22995787
9-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopropylmethoxy)quinazolin-7-yl]oxyethyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-one
CID 70025720
6-(2-bromoethoxy)-N-(3-chloro-4-fluorophenyl)-7-(oxolan-2-ylmethoxy)quinazolin-4-amine
CID 18762794
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-iodoquinazolin-4-amine
CID 147828198
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
4-[4-[3-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]oxolan-2-one
CID 11168250

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one?
The IUPAC name of 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one (CID 18762732) is 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one.
What is the SMILES notation for 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one?
The canonical SMILES for 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one is CN(CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CCCC1)C1COC(=O)C1.
What is the InChIKey of 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one?
The InChIKey is MQNVZWJAFPETRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-33(19-11-26(34)37-15-19)8-9-35-24-12-20-23(13-25(24)36-14-17-4-2-3-5-17)30-16-31-27(20)32-18-6-7-22(29)21(28)10-18/h6-7,10,12-13,16-17,19H,2-5,8-9,11,14-15H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one?
4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one has a molecular weight of 529.01 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one is sourced from PubChem (CID 18762732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).