N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide

C27H29N5O3 — CID 59382730

IUPACN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)C=C4CCN(CCOC)CC4)cc23)c1
InChIInChI=1S/C27H29N5O3/c1-4-19-6-5-7-21(14-19)30-27-22-16-24(25(35-3)17-23(22)28-18-29-27)31-26(33)15-20-8-10-32(11-9-20)12-13-34-2/h1,5-7,14-18H,8-13H2,2-3H3,(H,31,33)(H,28,29,30)
InChIKeyUWOXUJDTPOSXAY-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.97
Rot. Bonds8

About N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide (PubChem CID 59382730) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
PubChem CID59382730
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)C=C4CCN(CCOC)CC4)cc23)c1
InChIInChI=1S/C27H29N5O3/c1-4-19-6-5-7-21(14-19)30-27-22-16-24(25(35-3)17-23(22)28-18-29-27)31-26(33)15-20-8-10-32(11-9-20)12-13-34-2/h1,5-7,14-18H,8-13H2,2-3H3,(H,31,33)(H,28,29,30)
InChIKeyUWOXUJDTPOSXAY-UHFFFAOYSA-N
XLogP3.97
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.97
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-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide with MolForge

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Related Compounds

tert-butyl 4-[2-[[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylate
CID 59382772
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-(1-ethylpiperidin-4-ylidene)acetamide
CID 59382736
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-[7-ethoxy-4-(3-prop-1-en-2-ylanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 144858484
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide (CID 59382730) is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)C=C4CCN(CCOC)CC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide?
The InChIKey is UWOXUJDTPOSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-19-6-5-7-21(14-19)30-27-22-16-24(25(35-3)17-23(22)28-18-29-27)31-26(33)15-20-8-10-32(11-9-20)12-13-34-2/h1,5-7,14-18H,8-13H2,2-3H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide?
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide has a molecular weight of 471.56 g/mol, XLogP of 3.97, 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-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 59382730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).