methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate

C29H37ClFN5O6 — CID 59369386

IUPACmethyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)Cc1cc(F)c(Cl)cc1Nc1ncnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C29H37ClFN5O6/c1-17(27(37)40-7)36(5)15-18-11-21(31)20(30)13-22(18)35-26-19-12-25(24(39-6)14-23(19)33-16-34-26)41-10-8-9-32-28(38)42-29(2,3)4/h11-14,16-17H,8-10,15H2,1-7H3,(H,32,38)(H,33,34,35)/t17-/m1/s1
InChIKeyQYLOPVZSCJNWRN-QGZVFWFLSA-N
MW606.10 g/mol
LogP5.46
Rot. Bonds12

About methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate

methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate (PubChem CID 59369386) has the molecular formula C29H37ClFN5O6 and a molecular weight of 606.10 g/mol. Its IUPAC name is methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate
PubChem CID59369386
Molecular FormulaC29H37ClFN5O6
Molecular Weight606.10 g/mol
Exact Mass605.24
IUPAC Namemethyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)Cc1cc(F)c(Cl)cc1Nc1ncnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C29H37ClFN5O6/c1-17(27(37)40-7)36(5)15-18-11-21(31)20(30)13-22(18)35-26-19-12-25(24(39-6)14-23(19)33-16-34-26)41-10-8-9-32-28(38)42-29(2,3)4/h11-14,16-17H,8-10,15H2,1-7H3,(H,32,38)(H,33,34,35)/t17-/m1/s1
InChIKeyQYLOPVZSCJNWRN-QGZVFWFLSA-N
XLogP5.46
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.10
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate with MolForge

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Related Compounds

3-[[2-[[6-(2-aminoethoxy)-7-methoxyquinazolin-4-yl]amino]-4-chloro-5-methylphenyl]methyl-methylamino]butan-2-one
CID 59130226
tert-butyl N-[2-[4-(4-chloro-2,5-dimethoxyanilino)-6-nitroquinazolin-7-yl]oxyethyl]carbamate
CID 91019797
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-2-methylidenebutanamide
CID 68625101
3-[4-(2-fluoro-4-methylanilino)-6-methoxyquinazolin-7-yl]oxypropanamide
CID 130310905
2-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropylcarbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 166681442
2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
CID 91055671
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate?
The IUPAC name of methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate (CID 59369386) is methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate is COC(=O)[C@@H](C)N(C)Cc1cc(F)c(Cl)cc1Nc1ncnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12.
What is the InChIKey of methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate?
The InChIKey is QYLOPVZSCJNWRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H37ClFN5O6/c1-17(27(37)40-7)36(5)15-18-11-21(31)20(30)13-22(18)35-26-19-12-25(24(39-6)14-23(19)33-16-34-26)41-10-8-9-32-28(38)42-29(2,3)4/h11-14,16-17H,8-10,15H2,1-7H3,(H,32,38)(H,33,34,35)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate?
methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate has a molecular weight of 606.10 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-chloro-5-fluoro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]methyl-methylamino]propanoate is sourced from PubChem (CID 59369386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).