5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine

C22H28N8O — CID 134476866

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C22H28N8O/c23-21-24-6-14(7-25-21)19-5-20(27-22(26-19)30-8-13-3-17(30)4-13)29-10-15-1-2-16(29)9-28(15)18-11-31-12-18/h5-7,13,15-18H,1-4,8-12H2,(H2,23,24,25)/t13?,15-,16-,17?/m0/s1
InChIKeyIAUFNICOACXMIT-DBGUYSSFSA-N
MW420.52 g/mol
LogP1.17
Rot. Bonds4

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 134476866) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID134476866
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C22H28N8O/c23-21-24-6-14(7-25-21)19-5-20(27-22(26-19)30-8-13-3-17(30)4-13)29-10-15-1-2-16(29)9-28(15)18-11-31-12-18/h5-7,13,15-18H,1-4,8-12H2,(H2,23,24,25)/t13?,15-,16-,17?/m0/s1
InChIKeyIAUFNICOACXMIT-DBGUYSSFSA-N
XLogP1.17
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 134476866) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CN4C3COC3)nc(N3CC4CC3C4)n2)cn1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is IAUFNICOACXMIT-DBGUYSSFSA-N. The full InChI is InChI=1S/C22H28N8O/c23-21-24-6-14(7-25-21)19-5-20(27-22(26-19)30-8-13-3-17(30)4-13)29-10-15-1-2-16(29)9-28(15)18-11-31-12-18/h5-7,13,15-18H,1-4,8-12H2,(H2,23,24,25)/t13?,15-,16-,17?/m0/s1.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 420.52 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 134476866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).