4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol

C35H39FN6O2 — CID 167301035

About 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol

4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol (PubChem CID 167301035) has the molecular formula C35H39FN6O2 and a molecular weight of 594.74 g/mol. Its IUPAC name is 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 167301035
• Molecular Formula: C35H39FN6O2
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.31
• IUPAC Name: 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5[C@H]5CCC[C@H]5C6)nc4c3F)c12
• InChI: InChI=1S/C35H39FN6O2/c1-20-5-2-6-21-13-25(43)14-26(29(20)21)31-30(36)32-27(16-37-31)33(41-17-23-9-10-24(18-41)38-23)40-34(39-32)44-19-35-11-4-12-42(35)28-8-3-7-22(28)15-35/h2,5-6,13-14,16,22-24,28,38,43H,3-4,7-12,15,17-19H2,1H3/t22-,23?,24?,28-,35-/m0/s1
• InChIKey: ZDWJOYQZLOTDIC-BCCOCWOXSA-N
• XLogP: 5.72
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol (CID 167301035) is 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol is Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5[C@H]5CCC[C@H]5C6)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

The InChIKey is ZDWJOYQZLOTDIC-BCCOCWOXSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-20-5-2-6-21-13-25(43)14-26(29(20)21)31-30(36)32-27(16-37-31)33(41-17-23-9-10-24(18-41)38-23)40-34(39-32)44-19-35-11-4-12-42(35)28-8-3-7-22(28)15-35/h2,5-6,13-14,16,22-24,28,38,43H,3-4,7-12,15,17-19H2,1H3/t22-,23?,24?,28-,35-/m0/s1.

What are the key properties of 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol?

4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol has a molecular weight of 594.74 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aS,7aS,8aS)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 167301035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).