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

C34H40N8O2 — CID 154640432

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

3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 154640432) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-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-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• PubChem CID: 154640432
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: 3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
• SMILES: COCCCn1cc(Nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3C)cn2)c(C)n1
• InChI: InChI=1S/C34H40N8O2/c1-25-6-10-30(33(43)37-31-12-8-27(9-13-31)23-41-17-15-40(3)16-18-41)20-29(25)11-7-28-21-35-34(36-22-28)38-32-24-42(39-26(32)2)14-5-19-44-4/h6,8-10,12-13,20-22,24H,5,14-19,23H2,1-4H3,(H,37,43)(H,35,36,38)
• InChIKey: GJEFDKOUAVEOPB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-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-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 154640432) is 3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-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-(3-methoxypropyl)-3-methylpyrazol-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-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is COCCCn1cc(Nc2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3C)cn2)c(C)n1.

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

The InChIKey is GJEFDKOUAVEOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-25-6-10-30(33(43)37-31-12-8-27(9-13-31)23-41-17-15-40(3)16-18-41)20-29(25)11-7-28-21-35-34(36-22-28)38-32-24-42(39-26(32)2)14-5-19-44-4/h6,8-10,12-13,20-22,24H,5,14-19,23H2,1-4H3,(H,37,43)(H,35,36,38).

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

3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 592.75 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(3-methoxypropyl)-3-methylpyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 154640432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).