3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine

C26H29FN8O2 — CID 166535357

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine (PubChem CID 166535357) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine
• PubChem CID: 166535357
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3coc4ccc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C26H29FN8O2/c1-34-8-2-3-16(34)12-37-26-32-24-17(25(33-26)35-10-14-4-5-15(11-35)30-14)9-29-23(21(24)27)18-13-36-19-6-7-20(28)31-22(18)19/h6-7,9,13-16,30H,2-5,8,10-12H2,1H3,(H2,28,31)/t14?,15?,16-/m0/s1
• InChIKey: BBHYGQQCFXAEGP-GPANFISMSA-N
• XLogP: 2.97
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine (CID 166535357) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3coc4ccc(N)nc34)c(F)c2n1.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine?

The InChIKey is BBHYGQQCFXAEGP-GPANFISMSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-34-8-2-3-16(34)12-37-26-32-24-17(25(33-26)35-10-14-4-5-15(11-35)30-14)9-29-23(21(24)27)18-13-36-19-6-7-20(28)31-22(18)19/h6-7,9,13-16,30H,2-5,8,10-12H2,1H3,(H2,28,31)/t14?,15?,16-/m0/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine has a molecular weight of 504.57 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]furo[3,2-b]pyridin-5-amine is sourced from PubChem (CID 166535357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).