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

C30H36FN7O3S2 — CID 25190992

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

N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 25190992) has the molecular formula C30H36FN7O3S2 and a molecular weight of 625.80 g/mol. Its IUPAC name is N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 25190992
• Molecular Formula: C30H36FN7O3S2
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.23
• IUPAC Name: N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• SMILES: CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C30H36FN7O3S2/c1-5-32-30-36-27(21-16-20(2)17-23(18-21)41-3)28(42-30)25-8-9-33-29(35-25)34-22-6-7-26(24(31)19-22)38-12-10-37(11-13-38)14-15-43(4,39)40/h6-9,16-19H,5,10-15H2,1-4H3,(H,32,36)(H,33,34,35)
• InChIKey: XXVXTRSOHNUWMY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (CID 25190992) is N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.

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

The canonical SMILES for N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.

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

The InChIKey is XXVXTRSOHNUWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3S2/c1-5-32-30-36-27(21-16-20(2)17-23(18-21)41-3)28(42-30)25-8-9-33-29(35-25)34-22-6-7-26(24(31)19-22)38-12-10-37(11-13-38)14-15-43(4,39)40/h6-9,16-19H,5,10-15H2,1-4H3,(H,32,36)(H,33,34,35).

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

N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 625.80 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 25190992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).