4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C30H37N6O2PS — CID 138721264

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138721264) has the molecular formula C30H37N6O2PS and a molecular weight of 576.71 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 138721264
• Molecular Formula: C30H37N6O2PS
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.24
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1
• InChI: InChI=1S/C30H37N6O2PS/c1-38-26-20-22(36-17-12-21(13-18-36)35-15-6-7-16-35)10-11-23(26)32-30-33-25-14-19-40-28(25)29(34-30)31-24-8-4-5-9-27(24)39(2,3)37/h4-5,8-11,14,19-21H,6-7,12-13,15-18H2,1-3H3,(H2,31,32,33,34)
• InChIKey: FDXLFJKFGRBZSZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 138721264) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2sccc2n1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is FDXLFJKFGRBZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N6O2PS/c1-38-26-20-22(36-17-12-21(13-18-36)35-15-6-7-16-35)10-11-23(26)32-30-33-25-14-19-40-28(25)29(34-30)31-24-8-4-5-9-27(24)39(2,3)37/h4-5,8-11,14,19-21H,6-7,12-13,15-18H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 576.71 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138721264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).