N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C31H37FN6O3S2 — CID 58377125

About N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58377125) has the molecular formula C31H37FN6O3S2 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 58377125
• Molecular Formula: C31H37FN6O3S2
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.24
• IUPAC Name: N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: COc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C31H37FN6O3S2/c1-20(2)30-36-28(22-16-21(3)17-24(18-22)41-4)29(42-30)26-8-9-33-31(35-26)34-23-6-7-27(25(32)19-23)38-12-10-37(11-13-38)14-15-43(5,39)40/h6-9,16-20H,10-15H2,1-5H3,(H,33,34,35)
• InChIKey: GOAYAQMDMOCGQM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58377125) is N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is COc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1.

What is the InChIKey of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is GOAYAQMDMOCGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3S2/c1-20(2)30-36-28(22-16-21(3)17-24(18-22)41-4)29(42-30)26-8-9-33-31(35-26)34-23-6-7-27(25(32)19-23)38-12-10-37(11-13-38)14-15-43(5,39)40/h6-9,16-20H,10-15H2,1-5H3,(H,33,34,35).

What are the key properties of N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?

N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 624.81 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58377125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).