N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide

C27H32FN7O2S — CID 163487488

About N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide

N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide (PubChem CID 163487488) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide
• PubChem CID: 163487488
• Molecular Formula: C27H32FN7O2S
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide
• SMILES: CCS(=O)(=O)N(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc2c1C=CC2
• InChI: InChI=1S/C27H32FN7O2S/c1-4-38(36,37)34(3)25-11-6-5-9-23(25)30-26-20-8-7-10-22(20)31-27(32-26)29-19-12-13-24(21(28)18-19)35-16-14-33(2)15-17-35/h5-9,11-13,18H,4,10,14-17H2,1-3H3,(H2,29,30,31,32)
• InChIKey: CJUAXEITJCPHOF-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide?

The IUPAC name of N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide (CID 163487488) is N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide.

What is the SMILES notation for N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide?

The canonical SMILES for N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc2c1C=CC2.

What is the InChIKey of N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide?

The InChIKey is CJUAXEITJCPHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-4-38(36,37)34(3)25-11-6-5-9-23(25)30-26-20-8-7-10-22(20)31-27(32-26)29-19-12-13-24(21(28)18-19)35-16-14-33(2)15-17-35/h5-9,11-13,18H,4,10,14-17H2,1-3H3,(H2,29,30,31,32).

What are the key properties of N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide?

N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide has a molecular weight of 537.67 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 163487488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).