4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C27H30F2N8O2S — CID 159502088

About 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 159502088) has the molecular formula C27H30F2N8O2S and a molecular weight of 568.65 g/mol. Its IUPAC name is 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 159502088
• Molecular Formula: C27H30F2N8O2S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1F
• InChI: InChI=1S/C27H30F2N8O2S/c1-3-14-40(38,39)16-18-4-9-21(28)24(23(18)29)34-26-25-22(31-17-32-26)15-30-27(35-25)33-19-5-7-20(8-6-19)37-12-10-36(2)11-13-37/h4-9,15,17H,3,10-14,16H2,1-2H3,(H,30,33,35)(H,31,32,34)
• InChIKey: LZNCPJRBKJXOKG-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
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 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 159502088) is 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is CCCS(=O)(=O)Cc1ccc(F)c(Nc2ncnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1F.

What is the InChIKey of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is LZNCPJRBKJXOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O2S/c1-3-14-40(38,39)16-18-4-9-21(28)24(23(18)29)34-26-25-22(31-17-32-26)15-30-27(35-25)33-19-5-7-20(8-6-19)37-12-10-36(2)11-13-37/h4-9,15,17H,3,10-14,16H2,1-2H3,(H,30,33,35)(H,31,32,34).

What are the key properties of 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 568.65 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 159502088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).