2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile

C39H39FN6O3 — CID 174183669

About 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile

2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile (PubChem CID 174183669) has the molecular formula C39H39FN6O3 and a molecular weight of 658.78 g/mol. Its IUPAC name is 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile
• PubChem CID: 174183669
• Molecular Formula: C39H39FN6O3
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.31
• IUPAC Name: 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile
• SMILES: C#Cc1c(C)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7COCC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H39FN6O3/c1-3-30-22(2)4-5-23-10-29(47)12-31(33(23)30)34-24(13-41)11-32-36(35(34)40)43-38(44-37(32)46-16-27-6-7-28(17-46)42-27)49-21-39(8-9-39)20-45-14-25-18-48-19-26(25)15-45/h1,4-5,10-12,25-28,42,47H,6-9,14-21H2,2H3
• InChIKey: LTPMYFZZLVAKHX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The IUPAC name of 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile (CID 174183669) is 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile.

What is the SMILES notation for 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The canonical SMILES for 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile is C#Cc1c(C)ccc2cc(O)cc(-c3c(C#N)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7COCC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

The InChIKey is LTPMYFZZLVAKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN6O3/c1-3-30-22(2)4-5-23-10-29(47)12-31(33(23)30)34-24(13-41)11-32-36(35(34)40)43-38(44-37(32)46-16-27-6-7-28(17-46)42-27)49-21-39(8-9-39)20-45-14-25-18-48-19-26(25)15-45/h1,4-5,10-12,25-28,42,47H,6-9,14-21H2,2H3.

What are the key properties of 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile?

2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile has a molecular weight of 658.78 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxy-7-methylnaphthalen-1-yl)-8-fluoroquinazoline-6-carbonitrile is sourced from PubChem (CID 174183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).