3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C31H34N8O2 — CID 154640524

About 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 154640524) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 154640524
• Molecular Formula: C31H34N8O2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.28
• IUPAC Name: 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc(Nc2cnn(CCO)c2)nc1
• InChI: InChI=1S/C31H34N8O2/c1-23-3-7-27(30(41)35-28-9-5-24(6-10-28)21-38-13-11-37(2)12-14-38)17-26(23)8-4-25-18-32-31(33-19-25)36-29-20-34-39(22-29)15-16-40/h3,5-7,9-10,17-20,22,40H,11-16,21H2,1-2H3,(H,35,41)(H,32,33,36)
• InChIKey: HKLJZIGIVYCVFB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 111.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 154640524) is 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

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

The canonical SMILES for 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc(Nc2cnn(CCO)c2)nc1.

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

The InChIKey is HKLJZIGIVYCVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-23-3-7-27(30(41)35-28-9-5-24(6-10-28)21-38-13-11-37(2)12-14-38)17-26(23)8-4-25-18-32-31(33-19-25)36-29-20-34-39(22-29)15-16-40/h3,5-7,9-10,17-20,22,40H,11-16,21H2,1-2H3,(H,35,41)(H,32,33,36).

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

3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 550.67 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 154640524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).