N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine

C32H38FN7O2S2 — CID 168867727

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 168867727) has the molecular formula C32H38FN7O2S2 and a molecular weight of 635.84 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 168867727
• Molecular Formula: C32H38FN7O2S2
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.25
• IUPAC Name: N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCN(S(=O)(=O)CC)CC5)nc4-c4ccc(F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C32H38FN7O2S2/c1-3-38-19-21-39(22-20-38)27-11-9-26(10-12-27)35-32-34-16-13-28(36-32)30-29(23-5-7-25(33)8-6-23)37-31(43-30)24-14-17-40(18-15-24)44(41,42)4-2/h5-13,16,24H,3-4,14-15,17-22H2,1-2H3,(H,34,35,36)
• InChIKey: CKUWPLKWOAFCGG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 168867727) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine is CCN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCN(S(=O)(=O)CC)CC5)nc4-c4ccc(F)cc4)n3)cc2)CC1.

What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is CKUWPLKWOAFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2S2/c1-3-38-19-21-39(22-20-38)27-11-9-26(10-12-27)35-32-34-16-13-28(36-32)30-29(23-5-7-25(33)8-6-23)37-31(43-30)24-14-17-40(18-15-24)44(41,42)4-2/h5-13,16,24H,3-4,14-15,17-22H2,1-2H3,(H,34,35,36).

What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 635.84 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 168867727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).