2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid

C24H25N5O3 — CID 151576417

IUPAC2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(C4(C)CN(C)CCN4C(=O)O)cc23)c1
InChIInChI=1S/C24H25N5O3/c1-5-16-7-6-8-17(11-16)27-22-18-12-19(21(32-4)13-20(18)25-15-26-22)24(2)14-28(3)9-10-29(24)23(30)31/h1,6-8,11-13,15H,9-10,14H2,2-4H3,(H,30,31)(H,25,26,27)
InChIKeyQFNWOTPVKIKRSB-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid

2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid (PubChem CID 151576417) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
PubChem CID151576417
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(C4(C)CN(C)CCN4C(=O)O)cc23)c1
InChIInChI=1S/C24H25N5O3/c1-5-16-7-6-8-17(11-16)27-22-18-12-19(21(32-4)13-20(18)25-15-26-22)24(2)14-28(3)9-10-29(24)23(30)31/h1,6-8,11-13,15H,9-10,14H2,2-4H3,(H,30,31)(H,25,26,27)
InChIKeyQFNWOTPVKIKRSB-UHFFFAOYSA-N
XLogP3.50
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid (CID 151576417) is 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid is C#Cc1cccc(Nc2ncnc3cc(OC)c(C4(C)CN(C)CCN4C(=O)O)cc23)c1.
What is the InChIKey of 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid?
The InChIKey is QFNWOTPVKIKRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-5-16-7-6-8-17(11-16)27-22-18-12-19(21(32-4)13-20(18)25-15-26-22)24(2)14-28(3)9-10-29(24)23(30)31/h1,6-8,11-13,15H,9-10,14H2,2-4H3,(H,30,31)(H,25,26,27).
What are the key properties of 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid?
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid has a molecular weight of 431.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 151576417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).