4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C112H113F4N21O5 — CID 167704993

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167704993) has the molecular formula C112H113F4N21O5 and a molecular weight of 1909.27 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 167704993
• Molecular Formula: C112H113F4N21O5
• Molecular Weight: 1909.27 g/mol
• Exact Mass: 1907.92
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CN(C)C1CN(c2nc(N3CC4CCC(C4)C3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.OC[C@@H]1CCN1c1nc(N2CC3CCC(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(N4CCC4)nc3c2F)c2ccccc2c1.Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(N4CCCC4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C29H31FN6O.C28H28FN5O2.C28H28FN5O.C27H26FN5O/c1-34(2)20-15-36(16-20)29-32-27-24(28(33-29)35-13-17-7-8-18(9-17)14-35)12-31-26(25(27)30)23-11-21(37)10-19-5-3-4-6-22(19)23;29-24-25(22-11-20(36)10-18-3-1-2-4-21(18)22)30-12-23-26(24)31-28(34-8-7-19(34)15-35)32-27(23)33-13-16-5-6-17(9-16)14-33;29-24-25(22-13-20(35)12-19-5-1-2-6-21(19)22)30-14-23-26(24)31-28(33-9-3-4-10-33)32-27(23)34-15-17-7-8-18(11-17)16-34;28-23-24(21-12-19(34)11-18-4-1-2-5-20(18)21)29-13-22-25(23)30-27(32-8-3-9-32)31-26(22)33-14-16-6-7-17(10-16)15-33/h3-6,10-12,17-18,20,37H,7-9,13-16H2,1-2H3;1-4,10-12,16-17,19,35-36H,5-9,13-15H2;1-2,5-6,12-14,17-18,35H,3-4,7-11,15-16H2;1-2,4-5,11-13,16-17,34H,3,6-10,14-15H2/t;16?,17?,19-;;/m.0../s1
• InChIKey: YYWAKNMYETZPFW-VINYJSGBSA-N
• XLogP: 19.84
• TPSA: 284.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.27
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167704993) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CN(C)C1CN(c2nc(N3CC4CCC(C4)C3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.OC[C@@H]1CCN1c1nc(N2CC3CCC(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(N4CCC4)nc3c2F)c2ccccc2c1.Oc1cc(-c2ncc3c(N4CC5CCC(C5)C4)nc(N4CCCC4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is YYWAKNMYETZPFW-VINYJSGBSA-N. The full InChI is InChI=1S/C29H31FN6O.C28H28FN5O2.C28H28FN5O.C27H26FN5O/c1-34(2)20-15-36(16-20)29-32-27-24(28(33-29)35-13-17-7-8-18(9-17)14-35)12-31-26(25(27)30)23-11-21(37)10-19-5-3-4-6-22(19)23;29-24-25(22-11-20(36)10-18-3-1-2-4-21(18)22)30-12-23-26(24)31-28(34-8-7-19(34)15-35)32-27(23)33-13-16-5-6-17(9-16)14-33;29-24-25(22-13-20(35)12-19-5-1-2-6-21(19)22)30-14-23-26(24)31-28(33-9-3-4-10-33)32-27(23)34-15-17-7-8-18(11-17)16-34;28-23-24(21-12-19(34)11-18-4-1-2-5-20(18)21)29-13-22-25(23)30-27(32-8-3-9-32)31-26(22)33-14-16-6-7-17(10-16)15-33/h3-6,10-12,17-18,20,37H,7-9,13-16H2,1-2H3;1-4,10-12,16-17,19,35-36H,5-9,13-15H2;1-2,5-6,12-14,17-18,35H,3-4,7-11,15-16H2;1-2,4-5,11-13,16-17,34H,3,6-10,14-15H2/t;16?,17?,19-;;/m.0../s1.

What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 1909.27 g/mol, XLogP of 19.84, 14 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(azetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167704993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).