1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone

C31H40N12O4S2 — CID 90731847

About 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone

1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone (PubChem CID 90731847) has the molecular formula C31H40N12O4S2 and a molecular weight of 708.88 g/mol. Its IUPAC name is 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
• PubChem CID: 90731847
• Molecular Formula: C31H40N12O4S2
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.27
• IUPAC Name: 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
• SMILES: CC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N.CC(=O)c1cnc(S(C)=O)nc1N.CSc1ncc(C(C)=O)c(N)n1
• InChI: InChI=1S/C17H22N6O.C7H9N3O2S.C7H9N3OS/c1-12(24)15-11-19-17(21-16(15)18)20-13-3-5-14(6-4-13)23-9-7-22(2)8-10-23;1-4(11)5-3-9-7(13(2)12)10-6(5)8;1-4(11)5-3-9-7(12-2)10-6(5)8/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21);3H,1-2H3,(H2,8,9,10);3H,1-2H3,(H2,8,9,10)
• InChIKey: IZRPLOCPGXODMT-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 242.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone?

The IUPAC name of 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone (CID 90731847) is 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone.

What is the SMILES notation for 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone?

The canonical SMILES for 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone is CC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N.CC(=O)c1cnc(S(C)=O)nc1N.CSc1ncc(C(C)=O)c(N)n1.

What is the InChIKey of 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone?

The InChIKey is IZRPLOCPGXODMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C7H9N3O2S.C7H9N3OS/c1-12(24)15-11-19-17(21-16(15)18)20-13-3-5-14(6-4-13)23-9-7-22(2)8-10-23;1-4(11)5-3-9-7(13(2)12)10-6(5)8;1-4(11)5-3-9-7(12-2)10-6(5)8/h3-6,11H,7-10H2,1-2H3,(H3,18,19,20,21);3H,1-2H3,(H2,8,9,10);3H,1-2H3,(H2,8,9,10).

What are the key properties of 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone?

1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone has a molecular weight of 708.88 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 90731847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).