tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate

C31H42N6O4 — CID 91465029

IUPACtert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate
SMILESCOc1cc2c(N/C(=N\CC(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OC(C)C1CCNCC1
InChIInChI=1S/C31H42N6O4/c1-19-9-8-10-20(2)28(19)36-30(33-17-27(38)41-31(4,5)6)37-29-23-15-25(39-7)26(16-24(23)34-18-35-29)40-21(3)22-11-13-32-14-12-22/h8-10,15-16,18,21-22,32H,11-14,17H2,1-7H3,(H2,33,34,35,36,37)
InChIKeyBDVCYKQMIVKATN-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate

tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate (PubChem CID 91465029) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate
PubChem CID91465029
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Nametert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate
SMILESCOc1cc2c(N/C(=N\CC(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OC(C)C1CCNCC1
InChIInChI=1S/C31H42N6O4/c1-19-9-8-10-20(2)28(19)36-30(33-17-27(38)41-31(4,5)6)37-29-23-15-25(39-7)26(16-24(23)34-18-35-29)40-21(3)22-11-13-32-14-12-22/h8-10,15-16,18,21-22,32H,11-14,17H2,1-7H3,(H2,33,34,35,36,37)
InChIKeyBDVCYKQMIVKATN-UHFFFAOYSA-N
XLogP5.24
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate
CID 90887963
1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920
6-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 70214730
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 67314954
tert-butyl 2-(4-chloro-6-methoxyquinazolin-7-yl)oxy-2-piperidin-4-ylacetate
CID 87909351
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
4-bromo-3-methoxy-N-[5-(1-piperidin-4-ylethoxy)quinazolin-4-yl]benzamide
CID 174448097
tert-butyl 2-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]oxy-2-piperidin-4-ylacetate
CID 70206226
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
tert-butyl N-[3-(1-piperidin-4-ylethoxy)phenyl]carbamate
CID 68568376
N-[4-(3-bromoanilino)-7-(1-piperidin-4-ylethoxy)quinazolin-6-yl]-2-fluoroprop-2-enamide
CID 90282676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate (CID 91465029) is tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate is COc1cc2c(N/C(=N\CC(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OC(C)C1CCNCC1.
What is the InChIKey of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate?
The InChIKey is BDVCYKQMIVKATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-19-9-8-10-20(2)28(19)36-30(33-17-27(38)41-31(4,5)6)37-29-23-15-25(39-7)26(16-24(23)34-18-35-29)40-21(3)22-11-13-32-14-12-22/h8-10,15-16,18,21-22,32H,11-14,17H2,1-7H3,(H2,33,34,35,36,37).
What are the key properties of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate?
tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate has a molecular weight of 562.72 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate is sourced from PubChem (CID 91465029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).