4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine

C42H64Br2N8O3 — CID 158371704

IUPAC4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESCC.CC.CC.CC.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cn2)CC1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O.C10H16N4.C7H5BrO2.4C2H6/c1-21-8-10-22(11-9-21)16-7-6-15(12-19-16)20-17(23)13-2-4-14(18)5-3-13;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;8-6-3-1-5(2-4-6)7(9)10;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7,11H2,1H3;1-4H,(H,9,10);4*1-2H3
InChIKeyGUROBKNJYQNMOS-UHFFFAOYSA-N
MW888.84 g/mol
LogP9.52
Rot. Bonds5

About 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine

4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine (PubChem CID 158371704) has the molecular formula C42H64Br2N8O3 and a molecular weight of 888.84 g/mol. Its IUPAC name is 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine
PubChem CID158371704
Molecular FormulaC42H64Br2N8O3
Molecular Weight888.84 g/mol
Exact Mass886.35
IUPAC Name4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESCC.CC.CC.CC.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cn2)CC1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O.C10H16N4.C7H5BrO2.4C2H6/c1-21-8-10-22(11-9-21)16-7-6-15(12-19-16)20-17(23)13-2-4-14(18)5-3-13;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;8-6-3-1-5(2-4-6)7(9)10;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7,11H2,1H3;1-4H,(H,9,10);4*1-2H3
InChIKeyGUROBKNJYQNMOS-UHFFFAOYSA-N
XLogP9.52
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.84
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The IUPAC name of 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine (CID 158371704) is 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine.
What is the SMILES notation for 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The canonical SMILES for 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine is CC.CC.CC.CC.CN1CCN(c2ccc(N)cn2)CC1.CN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cn2)CC1.O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The InChIKey is GUROBKNJYQNMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O.C10H16N4.C7H5BrO2.4C2H6/c1-21-8-10-22(11-9-21)16-7-6-15(12-19-16)20-17(23)13-2-4-14(18)5-3-13;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;8-6-3-1-5(2-4-6)7(9)10;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7,11H2,1H3;1-4H,(H,9,10);4*1-2H3.
What are the key properties of 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine?
4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 888.84 g/mol, XLogP of 9.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzoic acid;4-bromo-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;ethane;6-(4-methylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 158371704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).