7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine

C36H38F4N6O — CID 167294748

About 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine

7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine (PubChem CID 167294748) has the molecular formula C36H38F4N6O and a molecular weight of 646.73 g/mol. Its IUPAC name is 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
• PubChem CID: 167294748
• Molecular Formula: C36H38F4N6O
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.30
• IUPAC Name: 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
• SMILES: CCc1c(F)ccc2c(F)c(C3CC3)cc(-c3nc(C)c4c(N5CC6CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H38F4N6O/c1-3-23-27(38)8-7-24-29(23)26(12-25(30(24)39)19-5-6-19)32-31(40)33-28(18(2)41-32)34(45-15-21-11-22(16-45)42-21)44-35(43-33)47-17-36-9-4-10-46(36)14-20(37)13-36/h7-8,12,19-22,42H,3-6,9-11,13-17H2,1-2H3/t20-,21?,22?,36+/m1/s1
• InChIKey: AWCMUAURECGWMX-XFBNYVBQSA-N
• XLogP: 6.52
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine (CID 167294748) is 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine is CCc1c(F)ccc2c(F)c(C3CC3)cc(-c3nc(C)c4c(N5CC6CC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The InChIKey is AWCMUAURECGWMX-XFBNYVBQSA-N. The full InChI is InChI=1S/C36H38F4N6O/c1-3-23-27(38)8-7-24-29(23)26(12-25(30(24)39)19-5-6-19)32-31(40)33-28(18(2)41-32)34(45-15-21-11-22(16-45)42-21)44-35(43-33)47-17-36-9-4-10-46(36)14-20(37)13-36/h7-8,12,19-22,42H,3-6,9-11,13-17H2,1-2H3/t20-,21?,22?,36+/m1/s1.

What are the key properties of 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine has a molecular weight of 646.73 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-cyclopropyl-8-ethyl-4,7-difluoronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167294748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).