methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate

C30H29ClFN5O6 — CID 11570783

IUPACmethyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate
SMILESCOCC(=O)NC(CCC(=O)OC)C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C30H29ClFN5O6/c1-41-16-27(38)37-25(9-11-28(39)42-2)30(40)36-20-6-8-24-22(13-20)29(34-17-33-24)35-21-7-10-26(23(31)14-21)43-15-18-4-3-5-19(32)12-18/h3-8,10,12-14,17,25H,9,11,15-16H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35)
InChIKeyGZYRSOLOTQRZKE-UHFFFAOYSA-N
MW610.04 g/mol
LogP4.77
Rot. Bonds13

About methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate

methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate (PubChem CID 11570783) has the molecular formula C30H29ClFN5O6 and a molecular weight of 610.04 g/mol. Its IUPAC name is methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate
PubChem CID11570783
Molecular FormulaC30H29ClFN5O6
Molecular Weight610.04 g/mol
Exact Mass609.18
IUPAC Namemethyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate
SMILESCOCC(=O)NC(CCC(=O)OC)C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C30H29ClFN5O6/c1-41-16-27(38)37-25(9-11-28(39)42-2)30(40)36-20-6-8-24-22(13-20)29(34-17-33-24)35-21-7-10-26(23(31)14-21)43-15-18-4-3-5-19(32)12-18/h3-8,10,12-14,17,25H,9,11,15-16H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35)
InChIKeyGZYRSOLOTQRZKE-UHFFFAOYSA-N
XLogP4.77
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.04
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate with MolForge

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Related Compounds

(2S)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-methylsulfanyl-2-(prop-2-enoylamino)butanamide
CID 11642720
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 11650159
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[(2-methylsulfinylacetyl)amino]propanamide
CID 67334945
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
CID 11562990
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 11699271
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-methoxyacetamide
CID 33064342
tert-butyl N-[5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-5-oxopentyl]carbamate
CID 86617510
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
(E)-N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-4-(dimethylamino)but-2-enamide
CID 11556041
(3aS,6aS)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66631558

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate (CID 11570783) is methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate is COCC(=O)NC(CCC(=O)OC)C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate?
The InChIKey is GZYRSOLOTQRZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O6/c1-41-16-27(38)37-25(9-11-28(39)42-2)30(40)36-20-6-8-24-22(13-20)29(34-17-33-24)35-21-7-10-26(23(31)14-21)43-15-18-4-3-5-19(32)12-18/h3-8,10,12-14,17,25H,9,11,15-16H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35).
What are the key properties of methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate?
methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate has a molecular weight of 610.04 g/mol, XLogP of 4.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate is sourced from PubChem (CID 11570783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).