(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

C23H25FN8O2 — CID 90066398

About (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol

(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (PubChem CID 90066398) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
• PubChem CID: 90066398
• Molecular Formula: C23H25FN8O2
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.21
• IUPAC Name: (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc([C@@H](C)O)nc3)nc(N3CCC4(C[C@H]4N)C3)c12
• InChI: InChI=1S/C23H25FN8O2/c1-11(33)19-27-8-13(9-28-19)34-22-30-20-17(14-5-12(24)6-15(26-2)18(14)29-20)21(31-22)32-4-3-23(10-32)7-16(23)25/h5-6,8-9,11,16,26,33H,3-4,7,10,25H2,1-2H3,(H,29,30,31)/t11-,16-,23?/m1/s1
• InChIKey: NMKBTRZUXKYUJM-LSWPWOGGSA-N
• XLogP: 2.86
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The IUPAC name of (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol (CID 90066398) is (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol.

What is the SMILES notation for (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The canonical SMILES for (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc([C@@H](C)O)nc3)nc(N3CCC4(C[C@H]4N)C3)c12.

What is the InChIKey of (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

The InChIKey is NMKBTRZUXKYUJM-LSWPWOGGSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-11(33)19-27-8-13(9-28-19)34-22-30-20-17(14-5-12(24)6-15(26-2)18(14)29-20)21(31-22)32-4-3-23(10-32)7-16(23)25/h5-6,8-9,11,16,26,33H,3-4,7,10,25H2,1-2H3,(H,29,30,31)/t11-,16-,23?/m1/s1.

What are the key properties of (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol?

(1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol has a molecular weight of 464.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[5-[[4-[(2R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 90066398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).