2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide

C22H27Cl2N5O2 — CID 60517488

IUPAC2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C22H27Cl2N5O2/c1-14(2)20(27-21(30)17-6-4-15(23)12-18(17)24)22(31)26-19-7-5-16(13-25-19)29-10-8-28(3)9-11-29/h4-7,12-14,20H,8-11H2,1-3H3,(H,27,30)(H,25,26,31)
InChIKeyWRTSWYWIRUTQSY-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.53
Rot. Bonds6

About 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide

2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 60517488) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID60517488
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C22H27Cl2N5O2/c1-14(2)20(27-21(30)17-6-4-15(23)12-18(17)24)22(31)26-19-7-5-16(13-25-19)29-10-8-28(3)9-11-29/h4-7,12-14,20H,8-11H2,1-3H3,(H,27,30)(H,25,26,31)
InChIKeyWRTSWYWIRUTQSY-UHFFFAOYSA-N
XLogP3.53
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide (CID 60517488) is 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCN(C)CC2)cn1.
What is the InChIKey of 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is WRTSWYWIRUTQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-14(2)20(27-21(30)17-6-4-15(23)12-18(17)24)22(31)26-19-7-5-16(13-25-19)29-10-8-28(3)9-11-29/h4-7,12-14,20H,8-11H2,1-3H3,(H,27,30)(H,25,26,31).
What are the key properties of 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide?
2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 464.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-methyl-1-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 60517488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).