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

C28H32Cl2N6O3S — CID 89252880

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

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252880) has the molecular formula C28H32Cl2N6O3S and a molecular weight of 603.58 g/mol. Its IUPAC name is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 89252880
• Molecular Formula: C28H32Cl2N6O3S
• Molecular Weight: 603.58 g/mol
• Exact Mass: 602.16
• IUPAC Name: N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCN(CC)CCCOCc1ccc(Nc2ncnc3c(C(=O)Nc4c(Cl)c(C)cc(OC)c4Cl)csc23)nc1
• InChI: InChI=1S/C28H32Cl2N6O3S/c1-5-36(6-2)10-7-11-39-14-18-8-9-21(31-13-18)34-27-26-24(32-16-33-27)19(15-40-26)28(37)35-25-22(29)17(3)12-20(38-4)23(25)30/h8-9,12-13,15-16H,5-7,10-11,14H2,1-4H3,(H,35,37)(H,31,32,33,34)
• InChIKey: HOPLVSXENRSHOP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	6.95
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-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252880) is N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-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-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is CCN(CC)CCCOCc1ccc(Nc2ncnc3c(C(=O)Nc4c(Cl)c(C)cc(OC)c4Cl)csc23)nc1.

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

The InChIKey is HOPLVSXENRSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N6O3S/c1-5-36(6-2)10-7-11-39-14-18-8-9-21(31-13-18)34-27-26-24(32-16-33-27)19(15-40-26)28(37)35-25-22(29)17(3)12-20(38-4)23(25)30/h8-9,12-13,15-16H,5-7,10-11,14H2,1-4H3,(H,35,37)(H,31,32,33,34).

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

N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 603.58 g/mol, XLogP of 6.95, 13 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-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).