4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H31FN8O2S — CID 67094000

About 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 67094000) has the molecular formula C24H31FN8O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 67094000
• Molecular Formula: C24H31FN8O2S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2F)c1
• InChI: InChI=1S/C24H31FN8O2S/c1-3-27-36(34,35)28-16-18-5-4-6-20(15-18)29-23-22(25)17-26-24(31-23)30-19-7-9-21(10-8-19)33-13-11-32(2)12-14-33/h4-10,15,17,27-28H,3,11-14,16H2,1-2H3,(H2,26,29,30,31)
• InChIKey: CWOHUNWBTLODSF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 114.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
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 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 67094000) is 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CCNS(=O)(=O)NCc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2F)c1.

What is the InChIKey of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is CWOHUNWBTLODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN8O2S/c1-3-27-36(34,35)28-16-18-5-4-6-20(15-18)29-23-22(25)17-26-24(31-23)30-19-7-9-21(10-8-19)33-13-11-32(2)12-14-33/h4-10,15,17,27-28H,3,11-14,16H2,1-2H3,(H2,26,29,30,31).

What are the key properties of 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 514.63 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67094000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).