5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one

C₃₂H₃₃F₃N₆O₃ — CID 164535148

About 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 164535148) has the molecular formula C₃₂H₃₃F₃N₆O₃ and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 164535148
• Molecular Formula: C₃₂H₃₃F₃N₆O₃
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CCC(=O)N5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H33F3N6O3/c1-2-21-24(34)6-4-17-10-20(42)11-22(26(17)21)28-27(35)29-23(14-36-28)30(37-13-19-5-7-25(43)38-19)40-31(39-29)44-16-32-8-3-9-41(32)15-18(33)12-32/h4,6,10-11,14,18-19,42H,2-3,5,7-9,12-13,15-16H2,1H3,(H,38,43)(H,37,39,40)/t18-,19?,32+/m1/s1
• InChIKey: UHEVHGOJSKDHGH-HCLZWVAGSA-N
• XLogP: 5.04
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one (CID 164535148) is 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CCC(=O)N5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?

The InChIKey is UHEVHGOJSKDHGH-HCLZWVAGSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-2-21-24(34)6-4-17-10-20(42)11-22(26(17)21)28-27(35)29-23(14-36-28)30(37-13-19-5-7-25(43)38-19)40-31(39-29)44-16-32-8-3-9-41(32)15-18(33)12-32/h4,6,10-11,14,18-19,42H,2-3,5,7-9,12-13,15-16H2,1H3,(H,38,43)(H,37,39,40)/t18-,19?,32+/m1/s1.

What are the key properties of 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one?

5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 606.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 164535148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164535148 — identifiers, structure, computed properties (public domain)

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