N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide

C25H31BrCl2N6O2S — CID 89252778

About N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252778) has the molecular formula C25H31BrCl2N6O2S and a molecular weight of 630.44 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 89252778
• Molecular Formula: C25H31BrCl2N6O2S
• Molecular Weight: 630.44 g/mol
• Exact Mass: 628.08
• IUPAC Name: N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCN1CCN(CCCCNc2ncnc3c(C(=O)Nc4c(Cl)c(C)c(Br)c(OC)c4Cl)csc23)CC1
• InChI: InChI=1S/C25H31BrCl2N6O2S/c1-4-33-9-11-34(12-10-33)8-6-5-7-29-24-23-20(30-14-31-24)16(13-37-23)25(35)32-21-18(27)15(2)17(26)22(36-3)19(21)28/h13-14H,4-12H2,1-3H3,(H,32,35)(H,29,30,31)
• InChIKey: QQMBDDSYAQBSQS-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.44
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252778) is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide is CCN1CCN(CCCCNc2ncnc3c(C(=O)Nc4c(Cl)c(C)c(Br)c(OC)c4Cl)csc23)CC1.

What is the InChIKey of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is QQMBDDSYAQBSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrCl2N6O2S/c1-4-33-9-11-34(12-10-33)8-6-5-7-29-24-23-20(30-14-31-24)16(13-37-23)25(35)32-21-18(27)15(2)17(26)22(36-3)19(21)28/h13-14H,4-12H2,1-3H3,(H,32,35)(H,29,30,31).

What are the key properties of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 630.44 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).