N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

C24H24Cl2N6O4S — CID 89239400

About N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89239400) has the molecular formula C24H24Cl2N6O4S and a molecular weight of 563.47 g/mol. Its IUPAC name is N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 89239400
• Molecular Formula: C24H24Cl2N6O4S
• Molecular Weight: 563.47 g/mol
• Exact Mass: 562.10
• IUPAC Name: N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)c2csc3c(Nc4cc(CNCCCO)ccn4)ncnc23)c1Cl
• InChI: InChI=1S/C24H24Cl2N6O4S/c1-35-15-9-16(36-2)19(26)21(18(15)25)32-24(34)14-11-37-22-20(14)29-12-30-23(22)31-17-8-13(4-6-28-17)10-27-5-3-7-33/h4,6,8-9,11-12,27,33H,3,5,7,10H2,1-2H3,(H,32,34)(H,28,29,30,31)
• InChIKey: HZIYWEGDLJWYHF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 130.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.47
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 89239400) is N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(OC)c(Cl)c(NC(=O)c2csc3c(Nc4cc(CNCCCO)ccn4)ncnc23)c1Cl.

What is the InChIKey of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is HZIYWEGDLJWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N6O4S/c1-35-15-9-16(36-2)19(26)21(18(15)25)32-24(34)14-11-37-22-20(14)29-12-30-23(22)31-17-8-13(4-6-28-17)10-27-5-3-7-33/h4,6,8-9,11-12,27,33H,3,5,7,10H2,1-2H3,(H,32,34)(H,28,29,30,31).

What are the key properties of N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 563.47 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89239400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).