N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

C32H33N9O2 — CID 175128547

About N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 175128547) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
• PubChem CID: 175128547
• Molecular Formula: C32H33N9O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1-n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
• InChI: InChI=1S/C32H33N9O2/c1-4-29(42)35-24-12-8-9-13-27(24)41-30-26(37-32(41)34-22-10-6-5-7-11-22)21-33-31(38-30)36-25-15-14-23(20-28(25)43-3)40-18-16-39(2)17-19-40/h4-15,20-21H,1,16-19H2,2-3H3,(H,34,37)(H,35,42)(H,33,36,38)
• InChIKey: KZQYWIRCEOTNTD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 175128547) is N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1-n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21.

What is the InChIKey of N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?

The InChIKey is KZQYWIRCEOTNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-4-29(42)35-24-12-8-9-13-27(24)41-30-26(37-32(41)34-22-10-6-5-7-11-22)21-33-31(38-30)36-25-15-14-23(20-28(25)43-3)40-18-16-39(2)17-19-40/h4-15,20-21H,1,16-19H2,2-3H3,(H,34,37)(H,35,42)(H,33,36,38).

What are the key properties of N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?

N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 575.68 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175128547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).