N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide

C33H41ClN8O2 — CID 164785108

About N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide

N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide (PubChem CID 164785108) has the molecular formula C33H41ClN8O2 and a molecular weight of 617.20 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide
• PubChem CID: 164785108
• Molecular Formula: C33H41ClN8O2
• Molecular Weight: 617.20 g/mol
• Exact Mass: 616.30
• IUPAC Name: N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(=O)C=C3CCC3)c2)n1
• InChI: InChI=1S/C33H41ClN8O2/c1-40-15-17-42(18-16-40)26-11-13-41(14-12-26)27-9-10-29(30(21-27)44-2)38-33-35-22-28(34)32(39-33)37-25-8-4-7-24(20-25)36-31(43)19-23-5-3-6-23/h4,7-10,19-22,26H,3,5-6,11-18H2,1-2H3,(H,36,43)(H2,35,37,38,39)
• InChIKey: OPQIQHFUCHFZEK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.20
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide?

The IUPAC name of N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide (CID 164785108) is N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide.

What is the SMILES notation for N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide?

The canonical SMILES for N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(=O)C=C3CCC3)c2)n1.

What is the InChIKey of N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide?

The InChIKey is OPQIQHFUCHFZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN8O2/c1-40-15-17-42(18-16-40)26-11-13-41(14-12-26)27-9-10-29(30(21-27)44-2)38-33-35-22-28(34)32(39-33)37-25-8-4-7-24(20-25)36-31(43)19-23-5-3-6-23/h4,7-10,19-22,26H,3,5-6,11-18H2,1-2H3,(H,36,43)(H2,35,37,38,39).

What are the key properties of N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide?

N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide has a molecular weight of 617.20 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-2-cyclobutylideneacetamide is sourced from PubChem (CID 164785108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).