9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

C28H31FN8O — CID 138700957

IUPAC9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4CC4)cc3)c2n1
InChIInChI=1S/C28H31FN8O/c1-2-38-28-33-25(30)24-27(34-28)37(26(32-24)19-9-20(29)12-31-11-19)14-18-5-3-17(4-6-18)13-35-15-23-10-22(35)16-36(23)21-7-8-21/h3-6,9,11-12,21-23H,2,7-8,10,13-16H2,1H3,(H2,30,33,34)/t22-,23-/m0/s1
InChIKeyUEOKYNMVJYMYOB-GOTSBHOMSA-N
MW514.61 g/mol
LogP3.48
Rot. Bonds8

About 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine

9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 138700957) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID138700957
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4CC4)cc3)c2n1
InChIInChI=1S/C28H31FN8O/c1-2-38-28-33-25(30)24-27(34-28)37(26(32-24)19-9-20(29)12-31-11-19)14-18-5-3-17(4-6-18)13-35-15-23-10-22(35)16-36(23)21-7-8-21/h3-6,9,11-12,21-23H,2,7-8,10,13-16H2,1H3,(H2,30,33,34)/t22-,23-/m0/s1
InChIKeyUEOKYNMVJYMYOB-GOTSBHOMSA-N
XLogP3.48
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 138700957) is 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCOc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C4CC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is UEOKYNMVJYMYOB-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-2-38-28-33-25(30)24-27(34-28)37(26(32-24)19-9-20(29)12-31-11-19)14-18-5-3-17(4-6-18)13-35-15-23-10-22(35)16-36(23)21-7-8-21/h3-6,9,11-12,21-23H,2,7-8,10,13-16H2,1H3,(H2,30,33,34)/t22-,23-/m0/s1.
What are the key properties of 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 514.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[[(1S,4S)-5-cyclopropyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 138700957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).