2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C33H44ClN7O3 — CID 163507898

About 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 163507898) has the molecular formula C33H44ClN7O3 and a molecular weight of 622.21 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 163507898
• Molecular Formula: C33H44ClN7O3
• Molecular Weight: 622.21 g/mol
• Exact Mass: 621.32
• IUPAC Name: 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CCC(=O)CCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1
• InChI: InChI=1S/C33H44ClN7O3/c1-4-25(42)12-8-6-5-7-11-17-40-18-20-41(21-19-40)24-15-16-29(30(22-24)44-3)38-33-36-23-27(34)31(39-33)37-28-14-10-9-13-26(28)32(43)35-2/h9-10,13-16,22-23H,4-8,11-12,17-21H2,1-3H3,(H,35,43)(H2,36,37,38,39)
• InChIKey: ULUMGQXIMFATBN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.21
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 163507898) is 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCC(=O)CCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.

What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is ULUMGQXIMFATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN7O3/c1-4-25(42)12-8-6-5-7-11-17-40-18-20-41(21-19-40)24-15-16-29(30(22-24)44-3)38-33-36-23-27(34)31(39-33)37-28-14-10-9-13-26(28)32(43)35-2/h9-10,13-16,22-23H,4-8,11-12,17-21H2,1-3H3,(H,35,43)(H2,36,37,38,39).

What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 622.21 g/mol, XLogP of 6.43, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(8-oxodecyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 163507898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).