N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C34H38N8O2 — CID 165398776

About N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 165398776) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 165398776
• Molecular Formula: C34H38N8O2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N(C=O)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2CCN(C)c2ccccc2)c1
• InChI: InChI=1S/C34H38N8O2/c1-4-32(44)36-28-9-8-12-31(23-28)42(25-43)33-26(17-18-40(3)29-10-6-5-7-11-29)24-35-34(38-33)37-27-13-15-30(16-14-27)41-21-19-39(2)20-22-41/h4-16,23-25H,1,17-22H2,2-3H3,(H,36,44)(H,35,37,38)
• InChIKey: ACSBRRPIONLNEO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 165398776) is N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C=O)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2CCN(C)c2ccccc2)c1.

What is the InChIKey of N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ACSBRRPIONLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-4-32(44)36-28-9-8-12-31(23-28)42(25-43)33-26(17-18-40(3)29-10-6-5-7-11-29)24-35-34(38-33)37-27-13-15-30(16-14-27)41-21-19-39(2)20-22-41/h4-16,23-25H,1,17-22H2,2-3H3,(H,36,44)(H,35,37,38).

What are the key properties of N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 590.73 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[formyl-[5-[2-(N-methylanilino)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 165398776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).