5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one

C31H35ClFN5O5 — CID 22995787

IUPAC5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
SMILESO=C1CCC(C(=O)N2CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CCCC3)CC2)O1
InChIInChI=1S/C31H35ClFN5O5/c32-23-15-21(5-6-24(23)33)36-30-22-16-27(42-18-20-3-1-2-4-20)28(17-25(22)34-19-35-30)41-14-13-37-9-11-38(12-10-37)31(40)26-7-8-29(39)43-26/h5-6,15-17,19-20,26H,1-4,7-14,18H2,(H,34,35,36)
InChIKeyJLNNPHITXMMLHN-UHFFFAOYSA-N
MW612.10 g/mol
LogP4.96
Rot. Bonds10

About 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one

5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one (PubChem CID 22995787) has the molecular formula C31H35ClFN5O5 and a molecular weight of 612.10 g/mol. Its IUPAC name is 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
PubChem CID22995787
Molecular FormulaC31H35ClFN5O5
Molecular Weight612.10 g/mol
Exact Mass611.23
IUPAC Name5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one
SMILESO=C1CCC(C(=O)N2CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CCCC3)CC2)O1
InChIInChI=1S/C31H35ClFN5O5/c32-23-15-21(5-6-24(23)33)36-30-22-16-27(42-18-20-3-1-2-4-20)28(17-25(22)34-19-35-30)41-14-13-37-9-11-38(12-10-37)31(40)26-7-8-29(39)43-26/h5-6,15-17,19-20,26H,1-4,7-14,18H2,(H,34,35,36)
InChIKeyJLNNPHITXMMLHN-UHFFFAOYSA-N
XLogP4.96
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.10
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[4-[6-amino-4-(3-chloro-4-fluoroanilino)quinazolin-7-yl]oxybutyl]piperazine-1-carbonyl]oxolan-2-one
CID 70133678
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
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl-[1-[(2S)-5-oxooxolane-2-carbonyl]piperidin-4-yl]amino]but-2-enamide
CID 70027886
4-[2-[4-(3-chloro-4-fluoroanilino)-7-(cyclopentylmethoxy)quinazolin-6-yl]oxyethyl-methylamino]oxolan-2-one
CID 18762732
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-[[(2R)-5-oxooxolan-2-yl]methyl]piperazin-1-yl]but-2-enamide
CID 69372584
N-(3-chloro-4-fluorophenyl)-7-(cyclopentylmethoxy)-6-(pyrrolidin-2-ylmethoxy)quinazolin-4-amine
CID 68968717
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
(4R)-N-[4-(3-chloro-4-fluoroanilino)-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 127050677

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one?
The IUPAC name of 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one (CID 22995787) is 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one.
What is the SMILES notation for 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one?
The canonical SMILES for 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one is O=C1CCC(C(=O)N2CCN(CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3OCC3CCCC3)CC2)O1.
What is the InChIKey of 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one?
The InChIKey is JLNNPHITXMMLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O5/c32-23-15-21(5-6-24(23)33)36-30-22-16-27(42-18-20-3-1-2-4-20)28(17-25(22)34-19-35-30)41-14-13-37-9-11-38(12-10-37)31(40)26-7-8-29(39)43-26/h5-6,15-17,19-20,26H,1-4,7-14,18H2,(H,34,35,36).
What are the key properties of 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one?
5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one has a molecular weight of 612.10 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(3-chloro-4-fluoroanilino)-6-(cyclopentylmethoxy)quinazolin-7-yl]oxyethyl]piperazine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 22995787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).