2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

C41H49ClN12O5 — CID 170629236

About 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide

2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (PubChem CID 170629236) has the molecular formula C41H49ClN12O5 and a molecular weight of 825.37 g/mol. Its IUPAC name is 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• PubChem CID: 170629236
• Molecular Formula: C41H49ClN12O5
• Molecular Weight: 825.37 g/mol
• Exact Mass: 824.36
• IUPAC Name: 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C[C@H]5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)C5)[C@@H](C)C4)ncc3Cl)cnc2n(C(C)C)c1=O
• InChI: InChI=1S/C41H49ClN12O5/c1-23(2)54-38-26(15-33(40(54)58)59-22-35(56)43-4)14-27(17-44-38)46-37-31(42)18-45-41(48-37)53-13-12-51(24(3)19-53)20-25-10-11-52(21-25)28-6-7-29-32(16-28)50(5)49-36(29)30-8-9-34(55)47-39(30)57/h6-7,14-18,23-25,30H,8-13,19-22H2,1-5H3,(H,43,56)(H,45,46,48)(H,47,55,57)/t24-,25+,30?/m0/s1
• InChIKey: ZXIMIIOTMYVXCV-BWOOIXMFSA-N
• XLogP: 3.73
• TPSA: 184.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.37
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The IUPAC name of 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide (CID 170629236) is 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide.

What is the SMILES notation for 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The canonical SMILES for 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCN(C[C@H]5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)C5)[C@@H](C)C4)ncc3Cl)cnc2n(C(C)C)c1=O.

What is the InChIKey of 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

The InChIKey is ZXIMIIOTMYVXCV-BWOOIXMFSA-N. The full InChI is InChI=1S/C41H49ClN12O5/c1-23(2)54-38-26(15-33(40(54)58)59-22-35(56)43-4)14-27(17-44-38)46-37-31(42)18-45-41(48-37)53-13-12-51(24(3)19-53)20-25-10-11-52(21-25)28-6-7-29-32(16-28)50(5)49-36(29)30-8-9-34(55)47-39(30)57/h6-7,14-18,23-25,30H,8-13,19-22H2,1-5H3,(H,43,56)(H,45,46,48)(H,47,55,57)/t24-,25+,30?/m0/s1.

What are the key properties of 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide?

2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide has a molecular weight of 825.37 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[5-chloro-2-[(3S)-4-[[(3R)-1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]pyrrolidin-3-yl]methyl]-3-methylpiperazin-1-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-yl-1,8-naphthyridin-3-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 170629236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).