N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

C28H30Cl2N6O3S — CID 89252881

About N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252881) has the molecular formula C28H30Cl2N6O3S and a molecular weight of 601.56 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 89252881
• Molecular Formula: C28H30Cl2N6O3S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.15
• IUPAC Name: N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cc(C)c(Cl)c(NC(=O)c2csc3c(Nc4ccc(COCCN5CCCCC5)cn4)ncnc23)c1Cl
• InChI: InChI=1S/C28H30Cl2N6O3S/c1-17-12-20(38-2)23(30)25(22(17)29)35-28(37)19-15-40-26-24(19)32-16-33-27(26)34-21-7-6-18(13-31-21)14-39-11-10-36-8-4-3-5-9-36/h6-7,12-13,15-16H,3-5,8-11,14H2,1-2H3,(H,35,37)(H,31,32,33,34)
• InChIKey: JBBORJLOSGYERK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252881) is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(C)c(Cl)c(NC(=O)c2csc3c(Nc4ccc(COCCN5CCCCC5)cn4)ncnc23)c1Cl.

What is the InChIKey of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is JBBORJLOSGYERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N6O3S/c1-17-12-20(38-2)23(30)25(22(17)29)35-28(37)19-15-40-26-24(19)32-16-33-27(26)34-21-7-6-18(13-31-21)14-39-11-10-36-8-4-3-5-9-36/h6-7,12-13,15-16H,3-5,8-11,14H2,1-2H3,(H,35,37)(H,31,32,33,34).

What are the key properties of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 601.56 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).