tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

C33H41BrN6O5 — CID 59382748

IUPACtert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OCCCN2CCOCC2)CC1
InChIInChI=1S/C33H41BrN6O5/c1-33(2,3)45-32(42)40-11-8-23(9-12-40)18-30(41)38-28-20-26-27(21-29(28)44-15-5-10-39-13-16-43-17-14-39)35-22-36-31(26)37-25-7-4-6-24(34)19-25/h4,6-7,18-22H,5,8-17H2,1-3H3,(H,38,41)(H,35,36,37)
InChIKeyVSSRJWVXPHKQOD-UHFFFAOYSA-N
MW681.63 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate

tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (PubChem CID 59382748) has the molecular formula C33H41BrN6O5 and a molecular weight of 681.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
PubChem CID59382748
Molecular FormulaC33H41BrN6O5
Molecular Weight681.63 g/mol
Exact Mass680.23
IUPAC Nametert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OCCCN2CCOCC2)CC1
InChIInChI=1S/C33H41BrN6O5/c1-33(2,3)45-32(42)40-11-8-23(9-12-40)18-30(41)38-28-20-26-27(21-29(28)44-15-5-10-39-13-16-43-17-14-39)35-22-36-31(26)37-25-7-4-6-24(34)19-25/h4,6-7,18-22H,5,8-17H2,1-3H3,(H,38,41)(H,35,36,37)
InChIKeyVSSRJWVXPHKQOD-UHFFFAOYSA-N
XLogP6.13
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382772
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 59382779
ethyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 11490307
butyl 2-[4-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]acetate
CID 54550187
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
N-[4-(3-bromoanilino)-7-[3-(1-methylpiperidin-4-yl)propoxy]quinazolin-6-yl]-3-phenylprop-2-enamide
CID 68704550
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
tert-butyl 4-[3-[4-(3-bromoanilino)-6-nitroquinazolin-7-yl]oxypropyl]piperidine-1-carboxylate
CID 22270179
N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 144858484
N-[4-[(3-bromophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 44564395
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate (CID 59382748) is tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=CC(=O)Nc2cc3c(Nc4cccc(Br)c4)ncnc3cc2OCCCN2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
The InChIKey is VSSRJWVXPHKQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrN6O5/c1-33(2,3)45-32(42)40-11-8-23(9-12-40)18-30(41)38-28-20-26-27(21-29(28)44-15-5-10-39-13-16-43-17-14-39)35-22-36-31(26)37-25-7-4-6-24(34)19-25/h4,6-7,18-22H,5,8-17H2,1-3H3,(H,38,41)(H,35,36,37).
What are the key properties of tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate?
tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate has a molecular weight of 681.63 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(3-bromoanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 59382748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).