N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

C39H46ClN9O6 — CID 170241846

About N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide

N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (PubChem CID 170241846) has the molecular formula C39H46ClN9O6 and a molecular weight of 772.31 g/mol. Its IUPAC name is N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• PubChem CID: 170241846
• Molecular Formula: C39H46ClN9O6
• Molecular Weight: 772.31 g/mol
• Exact Mass: 771.33
• IUPAC Name: N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCN4CCN(c5ccc(Nc6ncc(Cl)c(NC[C@H]7CCCO7)n6)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H46ClN9O6/c1-25-9-14-31(36(51)44-25)49-37(52)29-7-4-8-32(34(29)38(49)53)55-24-33(50)41-15-2-3-16-47-17-19-48(20-18-47)27-12-10-26(11-13-27)45-39-43-23-30(40)35(46-39)42-22-28-6-5-21-54-28/h4,7-8,10-13,23,28,31H,1-3,5-6,9,14-22,24H2,(H,41,50)(H,44,51)(H2,42,43,45,46)/t28-,31?/m1/s1
• InChIKey: UXVORRJOROMLNM-ZZTVPSNHSA-N
• XLogP: 3.95
• TPSA: 170.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.31
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The IUPAC name of N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide (CID 170241846) is N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide.

What is the SMILES notation for N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The canonical SMILES for N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCN4CCN(c5ccc(Nc6ncc(Cl)c(NC[C@H]7CCCO7)n6)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

The InChIKey is UXVORRJOROMLNM-ZZTVPSNHSA-N. The full InChI is InChI=1S/C39H46ClN9O6/c1-25-9-14-31(36(51)44-25)49-37(52)29-7-4-8-32(34(29)38(49)53)55-24-33(50)41-15-2-3-16-47-17-19-48(20-18-47)27-12-10-26(11-13-27)45-39-43-23-30(40)35(46-39)42-22-28-6-5-21-54-28/h4,7-8,10-13,23,28,31H,1-3,5-6,9,14-22,24H2,(H,41,50)(H,44,51)(H2,42,43,45,46)/t28-,31?/m1/s1.

What are the key properties of N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide?

N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide has a molecular weight of 772.31 g/mol, XLogP of 3.95, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[[5-chloro-4-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]butyl]-2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide is sourced from PubChem (CID 170241846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).