4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide

C34H34N8O — CID 24897303

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccncc3)c2)n1
InChIInChI=1S/C34H34N8O/c1-24-3-8-30(38-33(43)27-6-4-25(5-7-27)23-42-17-15-41(2)16-18-42)20-32(24)40-34-37-14-11-31(39-34)29-19-28(21-36-22-29)26-9-12-35-13-10-26/h3-14,19-22H,15-18,23H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyXGRIDNQIXZILPG-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.65
Rot. Bonds8

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 24897303) has the molecular formula C34H34N8O and a molecular weight of 570.70 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID24897303
Molecular FormulaC34H34N8O
Molecular Weight570.70 g/mol
Exact Mass570.29
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccncc3)c2)n1
InChIInChI=1S/C34H34N8O/c1-24-3-8-30(38-33(43)27-6-4-25(5-7-27)23-42-17-15-41(2)16-18-42)20-32(24)40-34-37-14-11-31(39-34)29-19-28(21-36-22-29)26-9-12-35-13-10-26/h3-14,19-22H,15-18,23H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyXGRIDNQIXZILPG-UHFFFAOYSA-N
XLogP5.65
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 24897303) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccncc3)c2)n1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is XGRIDNQIXZILPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O/c1-24-3-8-30(38-33(43)27-6-4-25(5-7-27)23-42-17-15-41(2)16-18-42)20-32(24)40-34-37-14-11-31(39-34)29-19-28(21-36-22-29)26-9-12-35-13-10-26/h3-14,19-22H,15-18,23H2,1-2H3,(H,38,43)(H,37,39,40).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 570.70 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(5-pyridin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 24897303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).