4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

C₃₅H₄₂F₂N₆O₂ — CID 169305517

About 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (PubChem CID 169305517) has the molecular formula C₃₅H₄₂F₂N₆O₂ and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
• PubChem CID: 169305517
• Molecular Formula: C₃₅H₄₂F₂N₆O₂
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.33
• IUPAC Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H42F2N6O2/c1-5-22-9-6-10-23-15-25(44)16-26(28(22)23)30-29(37)31-27(18-38-30)32(42(4)20-34(41(2)3)11-7-12-34)40-33(39-31)45-21-35-13-8-14-43(35)19-24(36)17-35/h6,9-10,15-16,18,24,44H,5,7-8,11-14,17,19-21H2,1-4H3/t24-,35+/m1/s1
• InChIKey: JSBNTDOGTYBWBS-COOREUGTSA-N
• XLogP: 6.13
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol (CID 169305517) is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

The InChIKey is JSBNTDOGTYBWBS-COOREUGTSA-N. The full InChI is InChI=1S/C35H42F2N6O2/c1-5-22-9-6-10-23-15-25(44)16-26(28(22)23)30-29(37)31-27(18-38-30)32(42(4)20-34(41(2)3)11-7-12-34)40-33(39-31)45-21-35-13-8-14-43(35)19-24(36)17-35/h6,9-10,15-16,18,24,44H,5,7-8,11-14,17,19-21H2,1-4H3/t24-,35+/m1/s1.

What are the key properties of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol?

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol has a molecular weight of 616.76 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol is sourced from PubChem (CID 169305517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169305517 — identifiers, structure, computed properties (public domain)

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