4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C29H27F2N5O2 — CID 170362576

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170362576) has the molecular formula C29H27F2N5O2 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170362576
• Molecular Formula: C29H27F2N5O2
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.21
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(C)C)c4c(N5CC6CCC(C5)N6)nc(C)nc4c3F)c12
• InChI: InChI=1S/C29H27F2N5O2/c1-5-20-22(30)9-6-16-10-19(37)11-21(23(16)20)26-25(31)27-24(29(35-26)38-14(2)3)28(33-15(4)32-27)36-12-17-7-8-18(13-36)34-17/h1,6,9-11,14,17-18,34,37H,7-8,12-13H2,2-4H3
• InChIKey: LGGTZTOQEUPFDT-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.85
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170362576) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC(C)C)c4c(N5CC6CCC(C5)N6)nc(C)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is LGGTZTOQEUPFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O2/c1-5-20-22(30)9-6-16-10-19(37)11-21(23(16)20)26-25(31)27-24(29(35-26)38-14(2)3)28(33-15(4)32-27)36-12-17-7-8-18(13-36)34-17/h1,6,9-11,14,17-18,34,37H,7-8,12-13H2,2-4H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 515.56 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170362576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).