tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C31H40ClN5O4 — CID 68885631

IUPACtert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCN1CCC(Oc2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc3ncnc(Nc4cccc(Cl)c4)c23)CC1
InChIInChI=1S/C31H40ClN5O4/c1-31(2,3)41-30(38)37-14-8-21(9-15-37)19-39-25-17-26-28(27(18-25)40-24-10-12-36(4)13-11-24)29(34-20-33-26)35-23-7-5-6-22(32)16-23/h5-7,16-18,20-21,24H,8-15,19H2,1-4H3,(H,33,34,35)
InChIKeyMBYZPPIPWPVEDL-UHFFFAOYSA-N
MW582.15 g/mol
LogP6.53
Rot. Bonds7

About tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 68885631) has the molecular formula C31H40ClN5O4 and a molecular weight of 582.15 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID68885631
Molecular FormulaC31H40ClN5O4
Molecular Weight582.15 g/mol
Exact Mass581.28
IUPAC Nametert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCN1CCC(Oc2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc3ncnc(Nc4cccc(Cl)c4)c23)CC1
InChIInChI=1S/C31H40ClN5O4/c1-31(2,3)41-30(38)37-14-8-21(9-15-37)19-39-25-17-26-28(27(18-25)40-24-10-12-36(4)13-11-24)29(34-20-33-26)35-23-7-5-6-22(32)16-23/h5-7,16-18,20-21,24H,8-15,19H2,1-4H3,(H,33,34,35)
InChIKeyMBYZPPIPWPVEDL-UHFFFAOYSA-N
XLogP6.53
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
tert-butyl 4-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]quinazolin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 11974448
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
4-methyl-N-[7-[(1-methylpiperidin-4-yl)methoxy]-5-(oxan-4-yloxy)quinazolin-4-yl]-1,3-thiazol-2-amine
CID 118101350
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 68885631) is tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is CN1CCC(Oc2cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc3ncnc(Nc4cccc(Cl)c4)c23)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is MBYZPPIPWPVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O4/c1-31(2,3)41-30(38)37-14-8-21(9-15-37)19-39-25-17-26-28(27(18-25)40-24-10-12-36(4)13-11-24)29(34-20-33-26)35-23-7-5-6-22(32)16-23/h5-7,16-18,20-21,24H,8-15,19H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 582.15 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-chloroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68885631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).