4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H34F2N6O2 — CID 172858184

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172858184) has the molecular formula C34H34F2N6O2 and a molecular weight of 598.69 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 172858184
• Molecular Formula: C34H34F2N6O2
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.28
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C1(CN2CCCC2)CC1
• InChI: InChI=1S/C34H34F2N6O2/c1-2-24-27(35)8-5-20-13-23(43)14-25(28(20)24)30-29(36)31-26(15-37-30)32(42-16-21-6-7-22(17-42)38-21)40-33(39-31)44-19-34(9-10-34)18-41-11-3-4-12-41/h1,5,8,13-15,21-22,38,43H,3-4,6-7,9-12,16-19H2/t21-,22+/i19D2
• InChIKey: YZOSYLAEULAHAQ-SPBUFPPTSA-N
• XLogP: 5.01
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	5.01
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]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172858184) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C1(CN2CCCC2)CC1.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is YZOSYLAEULAHAQ-SPBUFPPTSA-N. The full InChI is InChI=1S/C34H34F2N6O2/c1-2-24-27(35)8-5-20-13-23(43)14-25(28(20)24)30-29(36)31-26(15-37-30)32(42-16-21-6-7-22(17-42)38-21)40-33(39-31)44-19-34(9-10-34)18-41-11-3-4-12-41/h1,5,8,13-15,21-22,38,43H,3-4,6-7,9-12,16-19H2/t21-,22+/i19D2.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 598.69 g/mol, XLogP of 5.01, 7 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]-2-[dideuterio-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172858184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).