N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide

C34H32F2N10OS — CID 176937636

About N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide

N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide (PubChem CID 176937636) has the molecular formula C34H32F2N10OS and a molecular weight of 666.76 g/mol. Its IUPAC name is N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide
• PubChem CID: 176937636
• Molecular Formula: C34H32F2N10OS
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.24
• IUPAC Name: N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCn5ccc(S/N=C/N=C(\C)N)n5)nc4c3F)c12
• InChI: InChI=1S/C34H32F2N10OS/c1-3-24-27(35)11-8-21-6-4-7-25(29(21)24)31-30(36)32-26(16-38-31)33(45-17-22-9-10-23(18-45)41-22)43-34(42-32)47-15-5-13-46-14-12-28(44-46)48-40-19-39-20(2)37/h1,4,6-8,11-12,14,16,19,22-23,41H,5,9-10,13,15,17-18H2,2H3,(H2,37,39,40)
• InChIKey: XDMDOLYBTFYLFI-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 131.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide?

The IUPAC name of N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide (CID 176937636) is N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide.

What is the SMILES notation for N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide?

The canonical SMILES for N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCn5ccc(S/N=C/N=C(\C)N)n5)nc4c3F)c12.

What is the InChIKey of N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide?

The InChIKey is XDMDOLYBTFYLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N10OS/c1-3-24-27(35)11-8-21-6-4-7-25(29(21)24)31-30(36)32-26(16-38-31)33(45-17-22-9-10-23(18-45)41-22)43-34(42-32)47-15-5-13-46-14-12-28(44-46)48-40-19-39-20(2)37/h1,4,6-8,11-12,14,16,19,22-23,41H,5,9-10,13,15,17-18H2,2H3,(H2,37,39,40).

What are the key properties of N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide?

N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide has a molecular weight of 666.76 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-[1-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]pyrazol-3-yl]sulfanyliminomethyl]ethanimidamide is sourced from PubChem (CID 176937636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).