2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid

C23H22N4O3 — CID 91317630

IUPAC2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid
SMILESC#Cc1cc(Nc2ncc3c(OC4CCN(C)CC4)cccc3n2)ccc1C(=O)O
InChIInChI=1S/C23H22N4O3/c1-3-15-13-16(7-8-18(15)22(28)29)25-23-24-14-19-20(26-23)5-4-6-21(19)30-17-9-11-27(2)12-10-17/h1,4-8,13-14,17H,9-12H2,2H3,(H,28,29)(H,24,25,26)
InChIKeyYHOIGNBRMDQDEJ-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.53
Rot. Bonds5

About 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid

2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid (PubChem CID 91317630) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid
PubChem CID91317630
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid
SMILESC#Cc1cc(Nc2ncc3c(OC4CCN(C)CC4)cccc3n2)ccc1C(=O)O
InChIInChI=1S/C23H22N4O3/c1-3-15-13-16(7-8-18(15)22(28)29)25-23-24-14-19-20(26-23)5-4-6-21(19)30-17-9-11-27(2)12-10-17/h1,4-8,13-14,17H,9-12H2,2H3,(H,28,29)(H,24,25,26)
InChIKeyYHOIGNBRMDQDEJ-UHFFFAOYSA-N
XLogP3.53
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid 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

[2-chloro-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 91001590
azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 86596659
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 10196209
2-[3-methyl-4-(1-methylpiperidin-4-yl)oxyanilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 175961168
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]quinazolin-2-amine
CID 175725425
4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxy-6-nitroquinoline-3-carbonitrile
CID 89496418
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-chloro-4-[(5-chloro-8-piperidin-4-yloxyquinazolin-2-yl)amino]benzoic acid
CID 59199229
2-(1-methylpiperidin-4-yl)oxy-3-nitrobenzoic acid
CID 115930742
[4-[(6-ethynyl-7-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 88954305
cyclopentyl N-[5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-yl]carbamate
CID 171546287
N-[3-cyano-4-(3-ethynylanilino)-7-(1-methylpiperidin-4-yl)oxyquinolin-6-yl]-2-piperidin-4-ylideneacetamide
CID 56592389

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid (CID 91317630) is 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid is C#Cc1cc(Nc2ncc3c(OC4CCN(C)CC4)cccc3n2)ccc1C(=O)O.
What is the InChIKey of 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid?
The InChIKey is YHOIGNBRMDQDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-15-13-16(7-8-18(15)22(28)29)25-23-24-14-19-20(26-23)5-4-6-21(19)30-17-9-11-27(2)12-10-17/h1,4-8,13-14,17H,9-12H2,2H3,(H,28,29)(H,24,25,26).
What are the key properties of 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid?
2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 91317630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).