5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

C31H37ClN7O4P — CID 175538232

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 175538232) has the molecular formula C31H37ClN7O4P and a molecular weight of 638.11 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 175538232
• Molecular Formula: C31H37ClN7O4P
• Molecular Weight: 638.11 g/mol
• Exact Mass: 637.23
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Oc2ccnc(OCCN3CCN(C)CC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C31H37ClN7O4P/c1-38-13-15-39(16-14-38)17-18-42-29-20-23(11-12-33-29)43-22-9-10-25(27(19-22)41-2)36-31-34-21-24(32)30(37-31)35-26-7-5-6-8-28(26)44(3,4)40/h5-12,19-21H,13-18H2,1-4H3,(H2,34,35,36,37)
• InChIKey: XWWPVMSOKXGQGO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.11
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (CID 175538232) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is COc1cc(Oc2ccnc(OCCN3CCN(C)CC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The InChIKey is XWWPVMSOKXGQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN7O4P/c1-38-13-15-39(16-14-38)17-18-42-29-20-23(11-12-33-29)43-22-9-10-25(27(19-22)41-2)36-31-34-21-24(32)30(37-31)35-26-7-5-6-8-28(26)44(3,4)40/h5-12,19-21H,13-18H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 638.11 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 175538232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).