2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

C23H30N8O6S — CID 154963229

About 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154963229) has the molecular formula C23H30N8O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
• PubChem CID: 154963229
• Molecular Formula: C23H30N8O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
• SMILES: COc1c(OCCCN2CCN(S(C)(=O)=O)CC2)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12
• InChI: InChI=1S/C23H30N8O6S/c1-29-21(33)16-5-6-17(37-12-4-7-30-8-10-31(11-9-30)38(3,34)35)19(36-2)18(16)27-23(29)28-20(32)15-13-25-22(24)26-14-15/h5-6,13-14H,4,7-12H2,1-3H3,(H2,24,25,26)(H,27,28,32)
• InChIKey: HLPBKMGAGJUTON-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 154963229) is 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(OCCCN2CCN(S(C)(=O)=O)CC2)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12.

What is the InChIKey of 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?

The InChIKey is HLPBKMGAGJUTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O6S/c1-29-21(33)16-5-6-17(37-12-4-7-30-8-10-31(11-9-30)38(3,34)35)19(36-2)18(16)27-23(29)28-20(32)15-13-25-22(24)26-14-15/h5-6,13-14H,4,7-12H2,1-3H3,(H2,24,25,26)(H,27,28,32).

What are the key properties of 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?

2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 546.61 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154963229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).