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

C46H55ClN9O8P — CID 166059080

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

3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166059080) has the molecular formula C46H55ClN9O8P and a molecular weight of 928.43 g/mol. Its IUPAC name is 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166059080
• Molecular Formula: C46H55ClN9O8P
• Molecular Weight: 928.43 g/mol
• Exact Mass: 927.36
• IUPAC Name: 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C46H55ClN9O8P/c1-62-39-27-33(13-15-36(39)50-46-48-28-35(47)43(52-46)49-37-9-5-6-10-40(37)65(61,63-2)64-3)53-20-18-32(19-21-53)54-22-24-55(25-23-54)42(58)11-7-4-8-30-12-14-34-31(26-30)29-56(45(34)60)38-16-17-41(57)51-44(38)59/h5-6,9-10,12-15,26-28,32,38H,4,7-8,11,16-25,29H2,1-3H3,(H,51,57,59)(H2,48,49,50,52)
• InChIKey: XYBTUXHRPUFVCQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 187.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.43
LogP ≤ 5	6.02
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166059080) is 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(C(=O)CCCCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

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

The InChIKey is XYBTUXHRPUFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN9O8P/c1-62-39-27-33(13-15-36(39)50-46-48-28-35(47)43(52-46)49-37-9-5-6-10-40(37)65(61,63-2)64-3)53-20-18-32(19-21-53)54-22-24-55(25-23-54)42(58)11-7-4-8-30-12-14-34-31(26-30)29-56(45(34)60)38-16-17-41(57)51-44(38)59/h5-6,9-10,12-15,26-28,32,38H,4,7-8,11,16-25,29H2,1-3H3,(H,51,57,59)(H2,48,49,50,52).

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

3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 928.43 g/mol, XLogP of 6.02, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166059080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).