4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide

C32H40N6O — CID 145020783

IUPAC4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide
SMILESCCN1C(C)CN(CCc2ccc(C(=O)Nc3cc(N(C)c4ccc5c(ccn5C)c4)ccn3)cc2)CC1C
InChIInChI=1S/C32H40N6O/c1-6-38-23(2)21-37(22-24(38)3)18-14-25-7-9-26(10-8-25)32(39)34-31-20-29(13-16-33-31)36(5)28-11-12-30-27(19-28)15-17-35(30)4/h7-13,15-17,19-20,23-24H,6,14,18,21-22H2,1-5H3,(H,33,34,39)
InChIKeyADFSIPLRJWFDAE-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.55
Rot. Bonds8

About 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide

4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide (PubChem CID 145020783) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide
PubChem CID145020783
Molecular FormulaC32H40N6O
Molecular Weight524.71 g/mol
Exact Mass524.33
IUPAC Name4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide
SMILESCCN1C(C)CN(CCc2ccc(C(=O)Nc3cc(N(C)c4ccc5c(ccn5C)c4)ccn3)cc2)CC1C
InChIInChI=1S/C32H40N6O/c1-6-38-23(2)21-37(22-24(38)3)18-14-25-7-9-26(10-8-25)32(39)34-31-20-29(13-16-33-31)36(5)28-11-12-30-27(19-28)15-17-35(30)4/h7-13,15-17,19-20,23-24H,6,14,18,21-22H2,1-5H3,(H,33,34,39)
InChIKeyADFSIPLRJWFDAE-UHFFFAOYSA-N
XLogP5.55
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide?
The IUPAC name of 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide (CID 145020783) is 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide is CCN1C(C)CN(CCc2ccc(C(=O)Nc3cc(N(C)c4ccc5c(ccn5C)c4)ccn3)cc2)CC1C.
What is the InChIKey of 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide?
The InChIKey is ADFSIPLRJWFDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c1-6-38-23(2)21-37(22-24(38)3)18-14-25-7-9-26(10-8-25)32(39)34-31-20-29(13-16-33-31)36(5)28-11-12-30-27(19-28)15-17-35(30)4/h7-13,15-17,19-20,23-24H,6,14,18,21-22H2,1-5H3,(H,33,34,39).
What are the key properties of 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide?
4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide has a molecular weight of 524.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-3,5-dimethylpiperazin-1-yl)ethyl]-N-[4-[methyl-(1-methylindol-5-yl)amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 145020783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).