tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate

C31H42N6O4 — CID 90887963

IUPACtert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate
SMILESCOc1cc2c(N/C(=N/C(C)C(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OCCC1CCCN1
InChIInChI=1S/C31H42N6O4/c1-19-10-8-11-20(2)27(19)36-30(35-21(3)29(38)41-31(4,5)6)37-28-23-16-25(39-7)26(17-24(23)33-18-34-28)40-15-13-22-12-9-14-32-22/h8,10-11,16-18,21-22,32H,9,12-15H2,1-7H3,(H2,33,34,35,36,37)
InChIKeyYAUSAEFLXDJZCW-UHFFFAOYSA-N
MW562.72 g/mol
LogP5.39
Rot. Bonds9

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

tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate (PubChem CID 90887963) 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-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate
PubChem CID90887963
Molecular FormulaC31H42N6O4
Molecular Weight562.72 g/mol
Exact Mass562.33
IUPAC Nametert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate
SMILESCOc1cc2c(N/C(=N/C(C)C(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OCCC1CCCN1
InChIInChI=1S/C31H42N6O4/c1-19-10-8-11-20(2)27(19)36-30(35-21(3)29(38)41-31(4,5)6)37-28-23-16-25(39-7)26(17-24(23)33-18-34-28)40-15-13-22-12-9-14-32-22/h8,10-11,16-18,21-22,32H,9,12-15H2,1-7H3,(H2,33,34,35,36,37)
InChIKeyYAUSAEFLXDJZCW-UHFFFAOYSA-N
XLogP5.39
TPSA118.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 55.39
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-(1-piperidin-4-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]acetate
CID 91465029
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
CID 22243890
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
CID 22243855
1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
CID 22243905
3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
CID 154057718
2-tert-butyl-4-[6-methoxy-7-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 66838378
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
1-[7-[3-[4-(aminomethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]-3-(2,6-difluorophenyl)urea
CID 22649224
diethyl 3-[4-[3-[4-(3-bromoanilino)-6-methoxyquinazolin-7-yl]oxypropyl]piperidin-1-yl]pentanedioate
CID 54208451
tert-butyl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]carbamate
CID 171419898
3-methoxy-4-(2-pyrrolidin-2-ylethoxy)aniline
CID 67304202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate?
The IUPAC name of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate (CID 90887963) is tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate is COc1cc2c(N/C(=N/C(C)C(=O)OC(C)(C)C)Nc3c(C)cccc3C)ncnc2cc1OCCC1CCCN1.
What is the InChIKey of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate?
The InChIKey is YAUSAEFLXDJZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-19-10-8-11-20(2)27(19)36-30(35-21(3)29(38)41-31(4,5)6)37-28-23-16-25(39-7)26(17-24(23)33-18-34-28)40-15-13-22-12-9-14-32-22/h8,10-11,16-18,21-22,32H,9,12-15H2,1-7H3,(H2,33,34,35,36,37).
What are the key properties of tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate?
tert-butyl 2-[[(2,6-dimethylanilino)-[[6-methoxy-7-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate has a molecular weight of 562.72 g/mol, XLogP of 5.39, 9 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-(2-pyrrolidin-2-ylethoxy)quinazolin-4-yl]amino]methylidene]amino]propanoate is sourced from PubChem (CID 90887963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).