N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide

C21H31N9O3S — CID 154078921

About N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide

N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 154078921) has the molecular formula C21H31N9O3S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 154078921
• Molecular Formula: C21H31N9O3S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nc(N)cc(NC(=O)C=CCN(C)C)n1
• InChI: InChI=1S/C21H31N9O3S/c1-28(2)8-6-7-16(31)24-15-13-14(22)23-21(25-15)34-17-18(32-4)26-20(27-19(17)33-5)30-11-9-29(3)10-12-30/h6-7,13H,8-12H2,1-5H3,(H3,22,23,24,25,31)
• InChIKey: XYDDQKZAXGDWGB-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide (CID 154078921) is N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide is COc1nc(N2CCN(C)CC2)nc(OC)c1Sc1nc(N)cc(NC(=O)C=CCN(C)C)n1.

What is the InChIKey of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is XYDDQKZAXGDWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O3S/c1-28(2)8-6-7-16(31)24-15-13-14(22)23-21(25-15)34-17-18(32-4)26-20(27-19(17)33-5)30-11-9-29(3)10-12-30/h6-7,13H,8-12H2,1-5H3,(H3,22,23,24,25,31).

What are the key properties of N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide?

N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 489.61 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 154078921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).