N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide

C44H45ClN8O6 — CID 161283177

About N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide

N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide (PubChem CID 161283177) has the molecular formula C44H45ClN8O6 and a molecular weight of 817.35 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide
• PubChem CID: 161283177
• Molecular Formula: C44H45ClN8O6
• Molecular Weight: 817.35 g/mol
• Exact Mass: 816.32
• IUPAC Name: N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide
• SMILES: COc1cc(N2CCC(N(C)C(=O)CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C44H45ClN8O6/c1-51(38(55)14-5-3-4-9-26-10-8-12-30-39(26)43(58)53(42(30)57)35-17-18-37(54)49-41(35)56)27-19-21-52(22-20-27)28-15-16-34(36(23-28)59-2)48-44-47-25-32(45)40(50-44)31-24-46-33-13-7-6-11-29(31)33/h6-8,10-13,15-16,23-25,27,35,46H,3-5,9,14,17-22H2,1-2H3,(H,47,48,50)(H,49,54,56)
• InChIKey: VFJBFTIQEMSHTO-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.35
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide?

The IUPAC name of N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide (CID 161283177) is N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide.

What is the SMILES notation for N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide?

The canonical SMILES for N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide is COc1cc(N2CCC(N(C)C(=O)CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.

What is the InChIKey of N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide?

The InChIKey is VFJBFTIQEMSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN8O6/c1-51(38(55)14-5-3-4-9-26-10-8-12-30-39(26)43(58)53(42(30)57)35-17-18-37(54)49-41(35)56)27-19-21-52(22-20-27)28-15-16-34(36(23-28)59-2)48-44-47-25-32(45)40(50-44)31-24-46-33-13-7-6-11-29(31)33/h6-8,10-13,15-16,23-25,27,35,46H,3-5,9,14,17-22H2,1-2H3,(H,47,48,50)(H,49,54,56).

What are the key properties of N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide?

N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide has a molecular weight of 817.35 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide is sourced from PubChem (CID 161283177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).