4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

C27H32ClFN6O2 — CID 85469278

About 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85469278) has the molecular formula C27H32ClFN6O2 and a molecular weight of 527.04 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
• PubChem CID: 85469278
• Molecular Formula: C27H32ClFN6O2
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.23
• IUPAC Name: 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1cc(OC)c(Cl)c(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F
• InChI: InChI=1S/C27H32ClFN6O2/c1-16-14-35(15-17(2)33-16)20-8-6-19(7-9-20)34-27-31-12-18(13-32-27)5-10-21-24(28)23(37-4)11-22(25(21)29)26(36)30-3/h6-9,11-13,16-17,33H,5,10,14-15H2,1-4H3,(H,30,36)(H,31,32,34)/t16-,17+
• InChIKey: ZZJGQJSEOOGFBH-CALCHBBNSA-N
• XLogP: 4.35
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 85469278) is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The canonical SMILES for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(OC)c(Cl)c(CCc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)nc2)c1F.

What is the InChIKey of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

The InChIKey is ZZJGQJSEOOGFBH-CALCHBBNSA-N. The full InChI is InChI=1S/C27H32ClFN6O2/c1-16-14-35(15-17(2)33-16)20-8-6-19(7-9-20)34-27-31-12-18(13-32-27)5-10-21-24(28)23(37-4)11-22(25(21)29)26(36)30-3/h6-9,11-13,16-17,33H,5,10,14-15H2,1-4H3,(H,30,36)(H,31,32,34)/t16-,17+.

What are the key properties of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 527.04 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).