2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide

C35H33Cl2N9O — CID 25242644

IUPAC2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide
SMILESNc1cccc2c1c(-c1ccc(Cl)cc1)nn2CCN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CC1
InChIInChI=1S/C35H33Cl2N9O/c36-24-9-7-23(8-10-24)34-33-29(38)5-2-6-31(33)46(43-34)18-17-44-13-15-45(16-14-44)21-32(47)41-27-11-12-30-28(20-27)35(40-22-39-30)42-26-4-1-3-25(37)19-26/h1-12,19-20,22H,13-18,21,38H2,(H,41,47)(H,39,40,42)
InChIKeyYBNBREHEWGVZEW-UHFFFAOYSA-N
MW666.62 g/mol
LogP6.54
Rot. Bonds9

About 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide

2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide (PubChem CID 25242644) has the molecular formula C35H33Cl2N9O and a molecular weight of 666.62 g/mol. Its IUPAC name is 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide
PubChem CID25242644
Molecular FormulaC35H33Cl2N9O
Molecular Weight666.62 g/mol
Exact Mass665.22
IUPAC Name2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide
SMILESNc1cccc2c1c(-c1ccc(Cl)cc1)nn2CCN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CC1
InChIInChI=1S/C35H33Cl2N9O/c36-24-9-7-23(8-10-24)34-33-29(38)5-2-6-31(33)46(43-34)18-17-44-13-15-45(16-14-44)21-32(47)41-27-11-12-30-28(20-27)35(40-22-39-30)42-26-4-1-3-25(37)19-26/h1-12,19-20,22H,13-18,21,38H2,(H,41,47)(H,39,40,42)
InChIKeyYBNBREHEWGVZEW-UHFFFAOYSA-N
XLogP6.54
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.62
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl-methylamino]ethyl-methylamino]methyl]-N-[4-(3-chloroanilino)quinazolin-6-yl]benzamide
CID 25242643
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-[4-[3-chloro-4-(3-methylphenoxy)anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 162674719
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931
N-[4-(3-chloroanilino)quinazolin-6-yl]-3,4-diethoxybenzamide
CID 146946385
N-[4-(3-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 91299879
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 11650159
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
N-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1385157
N-(3-aminophenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 16781245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide?
The IUPAC name of 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide (CID 25242644) is 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide?
The canonical SMILES for 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide is Nc1cccc2c1c(-c1ccc(Cl)cc1)nn2CCN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)CC1.
What is the InChIKey of 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide?
The InChIKey is YBNBREHEWGVZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N9O/c36-24-9-7-23(8-10-24)34-33-29(38)5-2-6-31(33)46(43-34)18-17-44-13-15-45(16-14-44)21-32(47)41-27-11-12-30-28(20-27)35(40-22-39-30)42-26-4-1-3-25(37)19-26/h1-12,19-20,22H,13-18,21,38H2,(H,41,47)(H,39,40,42).
What are the key properties of 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide?
2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide has a molecular weight of 666.62 g/mol, XLogP of 6.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide is sourced from PubChem (CID 25242644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).