N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

C31H35ClN8O2 — CID 155033221

About N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (PubChem CID 155033221) has the molecular formula C31H35ClN8O2 and a molecular weight of 587.13 g/mol. Its IUPAC name is N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 155033221
• Molecular Formula: C31H35ClN8O2
• Molecular Weight: 587.13 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• SMILES: CNCCNCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc(Nc4cnn(CC(C)(C)O)c4)nc3)c2)cc1Cl
• InChI: InChI=1S/C31H35ClN8O2/c1-21-5-7-24(29(41)38-26-10-9-25(28(32)14-26)17-34-12-11-33-4)13-23(21)8-6-22-15-35-30(36-16-22)39-27-18-37-40(19-27)20-31(2,3)42/h5,7,9-10,13-16,18-19,33-34,42H,11-12,17,20H2,1-4H3,(H,38,41)(H,35,36,39)
• InChIKey: KTMIHVLTSRRWOM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 129.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.13
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	5
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 N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

The IUPAC name of N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (CID 155033221) is N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

What is the SMILES notation for N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

The canonical SMILES for N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is CNCCNCc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc(Nc4cnn(CC(C)(C)O)c4)nc3)c2)cc1Cl.

What is the InChIKey of N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

The InChIKey is KTMIHVLTSRRWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O2/c1-21-5-7-24(29(41)38-26-10-9-25(28(32)14-26)17-34-12-11-33-4)13-23(21)8-6-22-15-35-30(36-16-22)39-27-18-37-40(19-27)20-31(2,3)42/h5,7,9-10,13-16,18-19,33-34,42H,11-12,17,20H2,1-4H3,(H,38,41)(H,35,36,39).

What are the key properties of N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide has a molecular weight of 587.13 g/mol, XLogP of 4.11, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[[2-(methylamino)ethylamino]methyl]phenyl]-3-[2-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 155033221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).