N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C43H43BrN6O2 — CID 134472187

IUPACN-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4cc(Br)ccc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C43H43BrN6O2/c1-48-23-25-49(26-24-48)36-18-20-37(39(30-36)45-35-21-27-52-28-22-35)42(51)46-41-38-19-17-34(44)29-40(38)50(47-41)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-20,29-30,35,45H,21-28H2,1H3,(H,46,47,51)
InChIKeyNTKMKCZGKOTTEQ-UHFFFAOYSA-N
MW755.76 g/mol
LogP8.23
Rot. Bonds9

About N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 134472187) has the molecular formula C43H43BrN6O2 and a molecular weight of 755.76 g/mol. Its IUPAC name is N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID134472187
Molecular FormulaC43H43BrN6O2
Molecular Weight755.76 g/mol
Exact Mass754.26
IUPAC NameN-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4cc(Br)ccc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C43H43BrN6O2/c1-48-23-25-49(26-24-48)36-18-20-37(39(30-36)45-35-21-27-52-28-22-35)42(51)46-41-38-19-17-34(44)29-40(38)50(47-41)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-20,29-30,35,45H,21-28H2,1H3,(H,46,47,51)
InChIKeyNTKMKCZGKOTTEQ-UHFFFAOYSA-N
XLogP8.23
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.76
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chloro-5-fluorophenyl)methoxy]indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 66997226
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 86643843
4-(4-methylpiperazin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 68738456
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 156869938
ethyl 3-[[4-(4-methylpiperazin-1-yl)-2-(oxane-4-carbonylamino)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
CID 67158803
N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
CID 172763536
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
tert-butyl 2-[(1-methylpiperidin-4-yl)amino]-4-morpholin-4-ylbenzoate
CID 68671662
N-[5-(3,5-dichlorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 67202300

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 134472187) is N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4cc(Br)ccc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is NTKMKCZGKOTTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BrN6O2/c1-48-23-25-49(26-24-48)36-18-20-37(39(30-36)45-35-21-27-52-28-22-35)42(51)46-41-38-19-17-34(44)29-40(38)50(47-41)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-20,29-30,35,45H,21-28H2,1H3,(H,46,47,51).
What are the key properties of N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 755.76 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 134472187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).