1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol

C24H25ClFN7O2 — CID 90066430

About 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol

1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol (PubChem CID 90066430) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol
• PubChem CID: 90066430
• Molecular Formula: C24H25ClFN7O2
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.17
• IUPAC Name: 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)c(Cl)c3)nc(N3CC4C[C@@H](N)C4C3)c12
• InChI: InChI=1S/C24H25ClFN7O2/c1-10(34)20-16(25)6-13(7-29-20)35-24-31-22-19(14-4-12(26)5-18(28-2)21(14)30-22)23(32-24)33-8-11-3-17(27)15(11)9-33/h4-7,10-11,15,17,28,34H,3,8-9,27H2,1-2H3,(H,30,31,32)/t10?,11?,15?,17-/m1/s1
• InChIKey: YPHLFBKTKHJHLV-SLRIFWEESA-N
• XLogP: 3.97
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol?

The IUPAC name of 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol (CID 90066430) is 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol.

What is the SMILES notation for 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol?

The canonical SMILES for 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C(C)O)c(Cl)c3)nc(N3CC4C[C@@H](N)C4C3)c12.

What is the InChIKey of 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol?

The InChIKey is YPHLFBKTKHJHLV-SLRIFWEESA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c1-10(34)20-16(25)6-13(7-29-20)35-24-31-22-19(14-4-12(26)5-18(28-2)21(14)30-22)23(32-24)33-8-11-3-17(27)15(11)9-33/h4-7,10-11,15,17,28,34H,3,8-9,27H2,1-2H3,(H,30,31,32)/t10?,11?,15?,17-/m1/s1.

What are the key properties of 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol?

1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol has a molecular weight of 497.96 g/mol, XLogP of 3.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[(6R)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-3-chloro-2-pyridinyl]ethanol is sourced from PubChem (CID 90066430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).