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

C28H33Cl2FN8O — CID 170547356

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

N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 170547356) has the molecular formula C28H33Cl2FN8O and a molecular weight of 587.53 g/mol. Its IUPAC name is N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 170547356
• Molecular Formula: C28H33Cl2FN8O
• Molecular Weight: 587.53 g/mol
• Exact Mass: 586.21
• IUPAC Name: N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Cl)cc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(F)c2)ncc1Cl
• InChI: InChI=1S/C28H33Cl2FN8O/c1-18(40)33-24-5-3-19(29)15-25(24)35-27-22(30)17-32-28(36-27)34-20-4-6-26(23(31)16-20)39-9-7-21(8-10-39)38-13-11-37(2)12-14-38/h3-6,15-17,21H,7-14H2,1-2H3,(H,33,40)(H2,32,34,35,36)
• InChIKey: GOUCIOOQMICPBL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.53
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 170547356) is N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Cl)cc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(F)c2)ncc1Cl.

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

The InChIKey is GOUCIOOQMICPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN8O/c1-18(40)33-24-5-3-19(29)15-25(24)35-27-22(30)17-32-28(36-27)34-20-4-6-26(23(31)16-20)39-9-7-21(8-10-39)38-13-11-37(2)12-14-38/h3-6,15-17,21H,7-14H2,1-2H3,(H,33,40)(H2,32,34,35,36).

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

N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 587.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 170547356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).