5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

C33H36ClN8O5P — CID 166520846

About 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 166520846) has the molecular formula C33H36ClN8O5P and a molecular weight of 691.13 g/mol. Its IUPAC name is 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166520846
• Molecular Formula: C33H36ClN8O5P
• Molecular Weight: 691.13 g/mol
• Exact Mass: 690.22
• IUPAC Name: 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Oc2ccnc(OCCN3CCCCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(OC)OC)n1
• InChI: InChI=1S/C33H36ClN8O5P/c1-43-28-19-22(47-23-11-12-36-29(20-23)46-18-17-42-15-5-4-6-16-42)7-8-25(28)40-33-38-21-24(34)32(41-33)39-27-10-9-26-30(37-14-13-35-26)31(27)48(44-2)45-3/h7-14,19-21H,4-6,15-18H2,1-3H3,(H2,38,39,40,41)
• InChIKey: VEDVVIKMFQZBBU-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 137.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.13
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine (CID 166520846) is 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is COc1cc(Oc2ccnc(OCCN3CCCCC3)c2)ccc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(OC)OC)n1.

What is the InChIKey of 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

The InChIKey is VEDVVIKMFQZBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN8O5P/c1-43-28-19-22(47-23-11-12-36-29(20-23)46-18-17-42-15-5-4-6-16-42)7-8-25(28)40-33-38-21-24(34)32(41-33)39-27-10-9-26-30(37-14-13-35-26)31(27)48(44-2)45-3/h7-14,19-21H,4-6,15-18H2,1-3H3,(H2,38,39,40,41).

What are the key properties of 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 691.13 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(5-dimethoxyphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-4-[[2-(2-piperidin-1-ylethoxy)-4-pyridinyl]oxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166520846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).