4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C34H38FN5O2 — CID 167179726

About 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167179726) has the molecular formula C34H38FN5O2 and a molecular weight of 567.71 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167179726
• Molecular Formula: C34H38FN5O2
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.30
• IUPAC Name: 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12
• InChI: InChI=1S/C34H38FN5O2/c1-2-21-5-3-6-22-15-27(41)16-30(31(21)22)39-12-9-28-29(19-39)37-33(38-32(28)23-13-25-7-8-26(14-23)36-25)42-20-34-10-4-11-40(34)18-24(35)17-34/h1,3,5-6,15-16,23-26,36,41H,4,7-14,17-20H2/t23?,24-,25-,26+,34+/m1/s1
• InChIKey: IZRPYIIBOFFBJD-DAACSXNDSA-N
• XLogP: 4.83
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
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 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 167179726) is 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

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

The canonical SMILES for 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12.

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

The InChIKey is IZRPYIIBOFFBJD-DAACSXNDSA-N. The full InChI is InChI=1S/C34H38FN5O2/c1-2-21-5-3-6-22-15-27(41)16-30(31(21)22)39-12-9-28-29(19-39)37-33(38-32(28)23-13-25-7-8-26(14-23)36-25)42-20-34-10-4-11-40(34)18-24(35)17-34/h1,3,5-6,15-16,23-26,36,41H,4,7-14,17-20H2/t23?,24-,25-,26+,34+/m1/s1.

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

4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 567.71 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167179726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).