5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H30F3N5O2 — CID 172508197

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 172508197) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 172508197
• Molecular Formula: C33H30F3N5O2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C5CC56CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30F3N5O2/c1-3-21-24(35)6-5-18-11-20(42)12-22(26(18)21)28-27(36)29-23(15-37-28)30(40(2)25-14-32(25)8-9-32)39-31(38-29)43-17-33-7-4-10-41(33)16-19(34)13-33/h1,5-6,11-12,15,19,25,42H,4,7-10,13-14,16-17H2,2H3/t19-,25?,33+/m1/s1
• InChIKey: PGDIAOBZRREYGE-XFBOSMCGSA-N
• XLogP: 5.75
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 172508197) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C5CC56CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is PGDIAOBZRREYGE-XFBOSMCGSA-N. The full InChI is InChI=1S/C33H30F3N5O2/c1-3-21-24(35)6-5-18-11-20(42)12-22(26(18)21)28-27(36)29-23(15-37-28)30(40(2)25-14-32(25)8-9-32)39-31(38-29)43-17-33-7-4-10-41(33)16-19(34)13-33/h1,5-6,11-12,15,19,25,42H,4,7-10,13-14,16-17H2,2H3/t19-,25?,33+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 585.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 172508197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).