N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide

C22H21N5O4 — CID 24945370

IUPACN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCC(=O)NO)cc23)c1
InChIInChI=1S/C22H21N5O4/c1-3-14-6-4-7-15(10-14)25-22-16-11-18(19(31-2)12-17(16)23-13-24-22)26-20(28)8-5-9-21(29)27-30/h1,4,6-7,10-13,30H,5,8-9H2,2H3,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyQSEAPZKLROFAKK-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.98
Rot. Bonds8

About N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide (PubChem CID 24945370) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
PubChem CID24945370
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCC(=O)NO)cc23)c1
InChIInChI=1S/C22H21N5O4/c1-3-14-6-4-7-15(10-14)25-22-16-11-18(19(31-2)12-17(16)23-13-24-22)26-20(28)8-5-9-21(29)27-30/h1,4,6-7,10-13,30H,5,8-9H2,2H3,(H,26,28)(H,27,29)(H,23,24,25)
InChIKeyQSEAPZKLROFAKK-UHFFFAOYSA-N
XLogP2.98
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
4-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxybutanamide
CID 122195526
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
5-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxypentanamide
CID 122195527

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide (CID 24945370) is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CCCC(=O)NO)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide?
The InChIKey is QSEAPZKLROFAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-3-14-6-4-7-15(10-14)25-22-16-11-18(19(31-2)12-17(16)23-13-24-22)26-20(28)8-5-9-21(29)27-30/h1,4,6-7,10-13,30H,5,8-9H2,2H3,(H,26,28)(H,27,29)(H,23,24,25).
What are the key properties of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide?
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide has a molecular weight of 419.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 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]-N'-hydroxypentanediamide is sourced from PubChem (CID 24945370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).