4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H29FN8O — CID 164521377

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164521377) has the molecular formula C29H29FN8O and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 164521377
• Molecular Formula: C29H29FN8O
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.24
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Cn1ccnc1CCNc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H29FN8O/c1-37-11-10-31-24(37)8-9-32-29-35-27-23(28(36-29)38-15-18-6-7-19(16-38)34-18)14-33-26(25(27)30)22-13-20(39)12-17-4-2-3-5-21(17)22/h2-5,10-14,18-19,34,39H,6-9,15-16H2,1H3,(H,32,35,36)/t18-,19+
• InChIKey: JMDSYJKMWPWHAB-KDURUIRLSA-N
• XLogP: 4.02
• TPSA: 104.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164521377) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Cn1ccnc1CCNc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is JMDSYJKMWPWHAB-KDURUIRLSA-N. The full InChI is InChI=1S/C29H29FN8O/c1-37-11-10-31-24(37)8-9-32-29-35-27-23(28(36-29)38-15-18-6-7-19(16-38)34-18)14-33-26(25(27)30)22-13-20(39)12-17-4-2-3-5-21(17)22/h2-5,10-14,18-19,34,39H,6-9,15-16H2,1H3,(H,32,35,36)/t18-,19+.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 524.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164521377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).