6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine

C39H46Br2N12O — CID 157240716

IUPAC6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine
SMILESC.CN1CCN(c2cccc(N)c2N)CC1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(Br)ccc45)nc23)CC1.O=Cc1[nH]nc2cc(Br)ccc12
InChIInChI=1S/C19H19BrN6.C11H18N4.C8H5BrN2O.CH4/c1-25-7-9-26(10-8-25)16-4-2-3-14-18(16)22-19(21-14)17-13-6-5-12(20)11-15(13)23-24-17;1-14-5-7-15(8-6-14)10-4-2-3-9(12)11(10)13;9-5-1-2-6-7(3-5)10-11-8(6)4-12;/h2-6,11H,7-10H2,1H3,(H,21,22)(H,23,24);2-4H,5-8,12-13H2,1H3;1-4H,(H,10,11);1H4
InChIKeyAVEHVGNNTCTCSB-UHFFFAOYSA-N
MW858.69 g/mol
LogP7.00
Rot. Bonds4

About 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine

6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine (PubChem CID 157240716) has the molecular formula C39H46Br2N12O and a molecular weight of 858.69 g/mol. Its IUPAC name is 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine
PubChem CID157240716
Molecular FormulaC39H46Br2N12O
Molecular Weight858.69 g/mol
Exact Mass856.23
IUPAC Name6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine
SMILESC.CN1CCN(c2cccc(N)c2N)CC1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(Br)ccc45)nc23)CC1.O=Cc1[nH]nc2cc(Br)ccc12
InChIInChI=1S/C19H19BrN6.C11H18N4.C8H5BrN2O.CH4/c1-25-7-9-26(10-8-25)16-4-2-3-14-18(16)22-19(21-14)17-13-6-5-12(20)11-15(13)23-24-17;1-14-5-7-15(8-6-14)10-4-2-3-9(12)11(10)13;9-5-1-2-6-7(3-5)10-11-8(6)4-12;/h2-6,11H,7-10H2,1H3,(H,21,22)(H,23,24);2-4H,5-8,12-13H2,1H3;1-4H,(H,10,11);1H4
InChIKeyAVEHVGNNTCTCSB-UHFFFAOYSA-N
XLogP7.00
TPSA168.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.69
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;tert-butyl 2-[6-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzimidazole-1-carboxylate
CID 159797582
N-[2-amino-3-(diethylaminomethyl)phenyl]-5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxamide;N-[[2-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]methyl]-N-ethylethanamine
CID 160426101
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
CID 24618393

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The IUPAC name of 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine (CID 157240716) is 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine is C.CN1CCN(c2cccc(N)c2N)CC1.CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(Br)ccc45)nc23)CC1.O=Cc1[nH]nc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The InChIKey is AVEHVGNNTCTCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6.C11H18N4.C8H5BrN2O.CH4/c1-25-7-9-26(10-8-25)16-4-2-3-14-18(16)22-19(21-14)17-13-6-5-12(20)11-15(13)23-24-17;1-14-5-7-15(8-6-14)10-4-2-3-9(12)11(10)13;9-5-1-2-6-7(3-5)10-11-8(6)4-12;/h2-6,11H,7-10H2,1H3,(H,21,22)(H,23,24);2-4H,5-8,12-13H2,1H3;1-4H,(H,10,11);1H4.
What are the key properties of 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine has a molecular weight of 858.69 g/mol, XLogP of 7.00, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2H-indazole-3-carbaldehyde;2-(6-bromo-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;methane;3-(4-methylpiperazin-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 157240716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).