N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C29H31N5O3 — CID 78107854

IUPACN-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CCCCC4)cc23)c1
InChIInChI=1S/C29H31N5O3/c1-2-21-8-6-9-22(16-21)32-29-24-17-26(33-28(35)10-7-14-34-12-4-3-5-13-34)27(18-25(24)30-20-31-29)37-23-11-15-36-19-23/h1,6-10,16-18,20,23H,3-5,11-15,19H2,(H,33,35)(H,30,31,32)
InChIKeyDSXOBDJKBFVEOH-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.50
Rot. Bonds8

About N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 78107854) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID78107854
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CCCCC4)cc23)c1
InChIInChI=1S/C29H31N5O3/c1-2-21-8-6-9-22(16-21)32-29-24-17-26(33-28(35)10-7-14-34-12-4-3-5-13-34)27(18-25(24)30-20-31-29)37-23-11-15-36-19-23/h1,6-10,16-18,20,23H,3-5,11-15,19H2,(H,33,35)(H,30,31,32)
InChIKeyDSXOBDJKBFVEOH-UHFFFAOYSA-N
XLogP4.50
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 123572435
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
CID 53312253
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761
(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 129199507
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-enamide
CID 122191942
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
CID 163593949
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 78107854) is N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=CCN4CCCCC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is DSXOBDJKBFVEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-2-21-8-6-9-22(16-21)32-29-24-17-26(33-28(35)10-7-14-34-12-4-3-5-13-34)27(18-25(24)30-20-31-29)37-23-11-15-36-19-23/h1,6-10,16-18,20,23H,3-5,11-15,19H2,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 78107854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).