5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide

C25H25Cl2N5O2 — CID 18727834

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C25H25Cl2N5O2/c1-31-10-12-32(13-11-31)16-17-2-4-18(5-3-17)24(33)29-22-8-6-19(26)14-21(22)25(34)30-23-9-7-20(27)15-28-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)(H,28,30,34)
InChIKeyJUMPCWAQQRLNBV-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.64
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide (PubChem CID 18727834) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide
PubChem CID18727834
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C25H25Cl2N5O2/c1-31-10-12-32(13-11-31)16-17-2-4-18(5-3-17)24(33)29-22-8-6-19(26)14-21(22)25(34)30-23-9-7-20(27)15-28-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)(H,28,30,34)
InChIKeyJUMPCWAQQRLNBV-UHFFFAOYSA-N
XLogP4.64
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide (CID 18727834) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide?
The InChIKey is JUMPCWAQQRLNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-31-10-12-32(13-11-31)16-17-2-4-18(5-3-17)24(33)29-22-8-6-19(26)14-21(22)25(34)30-23-9-7-20(27)15-28-23/h2-9,14-15H,10-13,16H2,1H3,(H,29,33)(H,28,30,34).
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide has a molecular weight of 498.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 18727834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).