3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H57ClN9O7P — CID 163282738

About 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163282738) has the molecular formula C48H57ClN9O7P and a molecular weight of 938.47 g/mol. Its IUPAC name is 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163282738
• Molecular Formula: C48H57ClN9O7P
• Molecular Weight: 938.47 g/mol
• Exact Mass: 937.38
• IUPAC Name: 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C48H57ClN9O7P/c1-63-42-30-35(17-18-39(42)52-48-50-31-38(49)45(54-48)51-40-15-8-9-16-43(40)66(62,64-2)65-3)56-24-21-34(22-25-56)57-28-26-55(27-29-57)23-10-6-4-5-7-12-33-13-11-14-36-37(33)32-58(47(36)61)41-19-20-44(59)53-46(41)60/h8-9,11,13-18,30-31,34,41H,4-6,10,19-29,32H2,1-3H3,(H,53,59,60)(H2,50,51,52,54)
• InChIKey: RRJMTBCAJPNMFT-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 170.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.47
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163282738) is 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

What is the InChIKey of 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RRJMTBCAJPNMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN9O7P/c1-63-42-30-35(17-18-39(42)52-48-50-31-38(49)45(54-48)51-40-15-8-9-16-43(40)66(62,64-2)65-3)56-24-21-34(22-25-56)57-28-26-55(27-29-57)23-10-6-4-5-7-12-33-13-11-14-36-37(33)32-58(47(36)61)41-19-20-44(59)53-46(41)60/h8-9,11,13-18,30-31,34,41H,4-6,10,19-29,32H2,1-3H3,(H,53,59,60)(H2,50,51,52,54).

What are the key properties of 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 938.47 g/mol, XLogP of 6.70, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163282738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).