4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H33F3N6O2 — CID 170676521

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170676521) has the molecular formula C38H33F3N6O2 and a molecular weight of 662.72 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170676521
• Molecular Formula: C38H33F3N6O2
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.26
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6Cc7cccnc7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H33F3N6O2/c1-2-26-29(39)8-5-21-12-25(48)13-27(32(21)26)33-30(40)14-28-35(34(33)41)44-37(45-36(28)47-16-23-6-7-24(17-47)43-23)49-20-38(9-10-38)19-46-15-22-4-3-11-42-31(22)18-46/h1,3-5,8,11-14,23-24,43,48H,6-7,9-10,15-20H2
• InChIKey: ACEFPQBINQEIOJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	6.06
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170676521) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-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)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6Cc7cccnc7C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is ACEFPQBINQEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N6O2/c1-2-26-29(39)8-5-21-12-25(48)13-27(32(21)26)33-30(40)14-28-35(34(33)41)44-37(45-36(28)47-16-23-6-7-24(17-47)43-23)49-20-38(9-10-38)19-46-15-22-4-3-11-42-31(22)18-46/h1,3-5,8,11-14,23-24,43,48H,6-7,9-10,15-20H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 662.72 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170676521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).