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

C31H31N9O2 — CID 122650691

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

N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 122650691) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 122650691
• Molecular Formula: C31H31N9O2
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3nnco3)c2)n1
• InChI: InChI=1S/C31H31N9O2/c1-21-3-8-26(35-29(41)23-6-4-22(5-7-23)19-40-13-11-39(2)12-14-40)16-28(21)37-31-33-10-9-27(36-31)24-15-25(18-32-17-24)30-38-34-20-42-30/h3-10,15-18,20H,11-14,19H2,1-2H3,(H,35,41)(H,33,36,37)
• InChIKey: KXHOCICVTKWLSA-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 122650691) is N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3nnco3)c2)n1.

What is the InChIKey of N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is KXHOCICVTKWLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-21-3-8-26(35-29(41)23-6-4-22(5-7-23)19-40-13-11-39(2)12-14-40)16-28(21)37-31-33-10-9-27(36-31)24-15-25(18-32-17-24)30-38-34-20-42-30/h3-10,15-18,20H,11-14,19H2,1-2H3,(H,35,41)(H,33,36,37).

What are the key properties of N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 561.65 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 122650691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).