5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine

C20H23F3N8 — CID 86303541

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C20H23F3N8/c21-20(22,23)10-29-8-15-3-14(29)9-30(15)17-4-16(12-5-25-18(24)26-6-12)27-19(28-17)31-7-11-1-13(31)2-11/h4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26)/t11?,13?,14-,15-/m0/s1
InChIKeyYVKYSYILKUDWPF-MOQPVCNJSA-N
MW432.45 g/mol
LogP1.94
Rot. Bonds4

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 86303541) has the molecular formula C20H23F3N8 and a molecular weight of 432.45 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID86303541
Molecular FormulaC20H23F3N8
Molecular Weight432.45 g/mol
Exact Mass432.20
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C20H23F3N8/c21-20(22,23)10-29-8-15-3-14(29)9-30(15)17-4-16(12-5-25-18(24)26-6-12)27-19(28-17)31-7-11-1-13(31)2-11/h4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26)/t11?,13?,14-,15-/m0/s1
InChIKeyYVKYSYILKUDWPF-MOQPVCNJSA-N
XLogP1.94
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 86303541) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is YVKYSYILKUDWPF-MOQPVCNJSA-N. The full InChI is InChI=1S/C20H23F3N8/c21-20(22,23)10-29-8-15-3-14(29)9-30(15)17-4-16(12-5-25-18(24)26-6-12)27-19(28-17)31-7-11-1-13(31)2-11/h4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26)/t11?,13?,14-,15-/m0/s1.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 432.45 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 86303541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).