4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C28H29FN6O2 — CID 166626714

About 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166626714) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166626714
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C28H29FN6O2/c1-34-8-4-6-19(34)15-37-28-32-26-23(27(33-28)35-13-17-10-18(14-35)31-17)12-30-25(24(26)29)22-11-20(36)9-16-5-2-3-7-21(16)22/h2-3,5,7,9,11-12,17-19,31,36H,4,6,8,10,13-15H2,1H3/t17?,18?,19-/m0/s1
• InChIKey: TWRRJHXFAVVMCT-ACBHZAAOSA-N
• XLogP: 3.71
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166626714) is 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CC3CC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is TWRRJHXFAVVMCT-ACBHZAAOSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-34-8-4-6-19(34)15-37-28-32-26-23(27(33-28)35-13-17-10-18(14-35)31-17)12-30-25(24(26)29)22-11-20(36)9-16-5-2-3-7-21(16)22/h2-3,5,7,9,11-12,17-19,31,36H,4,6,8,10,13-15H2,1H3/t17?,18?,19-/m0/s1.

What are the key properties of 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 500.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166626714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).