7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine

C33H33F2N5O — CID 174198419

About 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine (PubChem CID 174198419) has the molecular formula C33H33F2N5O and a molecular weight of 553.66 g/mol. Its IUPAC name is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
• PubChem CID: 174198419
• Molecular Formula: C33H33F2N5O
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N5CCCC[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H33F2N5O/c1-3-22-10-6-11-23-12-7-13-25(27(22)23)29-28(35)30-26(18-36-29)31(40-16-5-4-9-21(40)2)38-32(37-30)41-20-33-14-8-15-39(33)19-24(34)17-33/h1,6-7,10-13,18,21,24H,4-5,8-9,14-17,19-20H2,2H3/t21-,24+,33-/m0/s1
• InChIKey: QBCRUWGGDGOEKE-ZMRVZMAOSA-N
• XLogP: 6.30
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine (CID 174198419) is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine is C#Cc1cccc2cccc(-c3ncc4c(N5CCCC[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine?

The InChIKey is QBCRUWGGDGOEKE-ZMRVZMAOSA-N. The full InChI is InChI=1S/C33H33F2N5O/c1-3-22-10-6-11-23-12-7-13-25(27(22)23)29-28(35)30-26(18-36-29)31(40-16-5-4-9-21(40)2)38-32(37-30)41-20-33-14-8-15-39(33)19-24(34)17-33/h1,6-7,10-13,18,21,24H,4-5,8-9,14-17,19-20H2,2H3/t21-,24+,33-/m0/s1.

What are the key properties of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine?

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine has a molecular weight of 553.66 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174198419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).