tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

C35H38N8O6 — CID 169230735

IUPACtert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H38N8O6/c1-21-14-26(30(47-6)18-28(21)48-23-11-13-43-31(15-23)37-20-39-43)41-33-24-16-27(29(46-5)17-25(24)36-19-38-33)40-32(44)10-9-22-8-7-12-42(22)34(45)49-35(2,3)4/h9-11,13-20,22H,7-8,12H2,1-6H3,(H,40,44)(H,36,38,41)/b10-9+/t22-/m1/s1
InChIKeyFXOSZPGWKBOOAP-DGSRBQDKSA-N
MW666.74 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 169230735) has the molecular formula C35H38N8O6 and a molecular weight of 666.74 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
PubChem CID169230735
Molecular FormulaC35H38N8O6
Molecular Weight666.74 g/mol
Exact Mass666.29
IUPAC Nametert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H38N8O6/c1-21-14-26(30(47-6)18-28(21)48-23-11-13-43-31(15-23)37-20-39-43)41-33-24-16-27(29(46-5)17-25(24)36-19-38-33)40-32(44)10-9-22-8-7-12-42(22)34(45)49-35(2,3)4/h9-11,13-20,22H,7-8,12H2,1-6H3,(H,40,44)(H,36,38,41)/b10-9+/t22-/m1/s1
InChIKeyFXOSZPGWKBOOAP-DGSRBQDKSA-N
XLogP6.43
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(E)-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230700
(E)-4-bromo-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]but-2-enamide
CID 169230655
(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230625
(E)-2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(methylamino)quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170170574
2-fluoro-N-[4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 172516258
7-methoxy-4-N-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazoline-4,6-diamine
CID 169230622
(Z)-2-fluoro-N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-2-methoxy-5-methylanilino)-7-methoxyquinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230803
(E)-2-fluoro-N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-2-methoxy-5-methylanilino)-7-methoxyquinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 169230633
(E)-2-fluoro-N-[7-methoxy-4-[2-methoxy-5-methyl-4-[(1-methyl-2-oxo-4-pyridinyl)oxy]anilino]quinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170169210
(E)-N-[4-(5-chloro-2-methoxy-4-pyridin-2-yloxyanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 170170016
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121408953
tert-butyl (7R)-16-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-9-oxa-2,5,13,15-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 171095438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate (CID 169230735) is tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is COc1cc2ncnc(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3OC)c2cc1NC(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is FXOSZPGWKBOOAP-DGSRBQDKSA-N. The full InChI is InChI=1S/C35H38N8O6/c1-21-14-26(30(47-6)18-28(21)48-23-11-13-43-31(15-23)37-20-39-43)41-33-24-16-27(29(46-5)17-25(24)36-19-38-33)40-32(44)10-9-22-8-7-12-42(22)34(45)49-35(2,3)4/h9-11,13-20,22H,7-8,12H2,1-6H3,(H,40,44)(H,36,38,41)/b10-9+/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 666.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-3-[[7-methoxy-4-[2-methoxy-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinazolin-6-yl]amino]-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169230735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).