5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C41H46ClN10O6P — CID 172610410

About 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172610410) has the molecular formula C41H46ClN10O6P and a molecular weight of 841.31 g/mol. Its IUPAC name is 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• PubChem CID: 172610410
• Molecular Formula: C41H46ClN10O6P
• Molecular Weight: 841.31 g/mol
• Exact Mass: 840.30
• IUPAC Name: 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(N4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C41H46ClN10O6P/c1-58-34-23-28(9-11-32(34)45-40-43-24-31(42)37(47-40)44-33-6-4-5-7-35(33)59(2,3)57)50-20-18-48(19-21-50)25-26-12-15-49(16-13-26)27-8-10-29-30(22-27)39(55)52(38(29)54)51-17-14-36(53)46-41(51)56/h4-11,22-24,26H,12-21,25H2,1-3H3,(H,46,53,56)(H2,43,44,45,47)
• InChIKey: YWWPTLSZJFGCNP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.31
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172610410) is 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is COc1cc(N2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(N4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

The InChIKey is YWWPTLSZJFGCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN10O6P/c1-58-34-23-28(9-11-32(34)45-40-43-24-31(42)37(47-40)44-33-6-4-5-7-35(33)59(2,3)57)50-20-18-48(19-21-50)25-26-12-15-49(16-13-26)27-8-10-29-30(22-27)39(55)52(38(29)54)51-17-14-36(53)46-41(51)56/h4-11,22-24,26H,12-21,25H2,1-3H3,(H,46,53,56)(H2,43,44,45,47).

What are the key properties of 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?

5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 841.31 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172610410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).