4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C34H32F2N6O2 — CID 172637176

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 172637176) has the molecular formula C34H32F2N6O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 172637176
• Molecular Formula: C34H32F2N6O2
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.26
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H32F2N6O2/c1-2-21-5-3-6-22-11-25(43)12-26(28(21)22)30-29(36)31-27(15-37-30)32(41-17-23-7-8-24(18-41)38-23)40-33(39-31)44-19-34-9-4-10-42(34)16-20(13-34)14-35/h1,3,5-6,11-12,14-15,23-24,38,43H,4,7-10,13,16-19H2/b20-14-/t23-,24+,34?
• InChIKey: NWWXZAURVZCKRG-CUQVUPRYSA-N
• XLogP: 5.08
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 172637176) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is NWWXZAURVZCKRG-CUQVUPRYSA-N. The full InChI is InChI=1S/C34H32F2N6O2/c1-2-21-5-3-6-22-11-25(43)12-26(28(21)22)30-29(36)31-27(15-37-30)32(41-17-23-7-8-24(18-41)38-23)40-33(39-31)44-19-34-9-4-10-42(34)16-20(13-34)14-35/h1,3,5-6,11-12,14-15,23-24,38,43H,4,7-10,13,16-19H2/b20-14-/t23-,24+,34?.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 594.67 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 172637176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).