3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide

C29H35N7O3 — CID 70920922

IUPAC3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
SMILESC/C=C(\C=N\C)c1cc2cnc(Nc3cc(C(N)=O)cc(N4CCOCC4)c3)nc2cc1OC1CCNCC1
InChIInChI=1S/C29H35N7O3/c1-3-19(17-31-2)25-14-21-18-33-29(35-26(21)16-27(25)39-24-4-6-32-7-5-24)34-22-12-20(28(30)37)13-23(15-22)36-8-10-38-11-9-36/h3,12-18,24,32H,4-11H2,1-2H3,(H2,30,37)(H,33,34,35)/b19-3+,31-17+
InChIKeyYWRMJMOZLBMRIT-IVBOWAEHSA-N
MW529.65 g/mol
LogP3.54
Rot. Bonds8

About 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide

3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide (PubChem CID 70920922) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
PubChem CID70920922
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
SMILESC/C=C(\C=N\C)c1cc2cnc(Nc3cc(C(N)=O)cc(N4CCOCC4)c3)nc2cc1OC1CCNCC1
InChIInChI=1S/C29H35N7O3/c1-3-19(17-31-2)25-14-21-18-33-29(35-26(21)16-27(25)39-24-4-6-32-7-5-24)34-22-12-20(28(30)37)13-23(15-22)36-8-10-38-11-9-36/h3,12-18,24,32H,4-11H2,1-2H3,(H2,30,37)(H,33,34,35)/b19-3+,31-17+
InChIKeyYWRMJMOZLBMRIT-IVBOWAEHSA-N
XLogP3.54
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-N-(4-morpholin-4-ylphenyl)-7-[(3R)-pyrrolidin-3-yl]oxyquinazolin-2-amine
CID 70889660
[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 88954305
N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 163986154
methane;N-(3-piperazin-1-ylphenyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 157148191
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-piperidin-4-yloxyquinazolin-2-amine
CID 67102042
3-(1-methylpiperidin-4-yl)oxy-5-[(6-methylquinazolin-2-yl)amino]benzamide
CID 70889751
2-(3-fluoroanilino)-N-(2-hydroxyethyl)-7-piperidin-4-yloxyquinazoline-6-carboxamide
CID 59325283
N-(3-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazolin-2-amine
CID 67101733
3-methoxy-5-[(7-piperidin-4-yloxyquinazolin-2-yl)amino]phenol
CID 70920913
6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine
CID 89070215
2-N-(4-morpholin-4-ylphenyl)-8-(1-propan-2-ylpiperidin-4-yl)oxyquinazoline-2,6-diamine
CID 89102571
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 44554608

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide (CID 70920922) is 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide is C/C=C(\C=N\C)c1cc2cnc(Nc3cc(C(N)=O)cc(N4CCOCC4)c3)nc2cc1OC1CCNCC1.
What is the InChIKey of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
The InChIKey is YWRMJMOZLBMRIT-IVBOWAEHSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-3-19(17-31-2)25-14-21-18-33-29(35-26(21)16-27(25)39-24-4-6-32-7-5-24)34-22-12-20(28(30)37)13-23(15-22)36-8-10-38-11-9-36/h3,12-18,24,32H,4-11H2,1-2H3,(H2,30,37)(H,33,34,35)/b19-3+,31-17+.
What are the key properties of 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide?
3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide has a molecular weight of 529.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 70920922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).