8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine

C77H98N28O3 — CID 158236156

IUPAC8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC1(C)CN(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCO1.CC1CN(c2nc(-c3cnc(N)nc3)cc(C3CCN(C4COC4)CC3)n2)C1.Nc1ncc(-c2cc(N3C4CCC3CC(O)C4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C20H25N7O.C20H27N7O.C19H25N7O.C18H21N7/c21-19-22-8-12(9-23-19)17-7-18(27-13-1-2-14(27)6-16(28)5-13)25-20(24-17)26-10-11-3-15(26)4-11;1-13-9-27(10-13)20-24-17(6-18(25-20)15-7-22-19(21)23-8-15)14-2-4-26(5-3-14)16-11-28-12-16;1-19(2)11-25(3-4-27-19)16-7-15(13-8-21-17(20)22-9-13)23-18(24-16)26-10-12-5-14(26)6-12;19-17-20-6-12(7-21-17)15-5-16(24-8-10-1-13(24)2-10)23-18(22-15)25-9-11-3-14(25)4-11/h7-9,11,13-16,28H,1-6,10H2,(H2,21,22,23);6-8,13-14,16H,2-5,9-12H2,1H3,(H2,21,22,23);7-9,12,14H,3-6,10-11H2,1-2H3,(H2,20,21,22);5-7,10-11,13-14H,1-4,8-9H2,(H2,19,20,21)
InChIKeyGEZGQZZQRCBXJR-UHFFFAOYSA-N
MW1463.82 g/mol
LogP6.60
Rot. Bonds13

About 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine

8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 158236156) has the molecular formula C77H98N28O3 and a molecular weight of 1463.82 g/mol. Its IUPAC name is 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID158236156
Molecular FormulaC77H98N28O3
Molecular Weight1463.82 g/mol
Exact Mass1462.84
IUPAC Name8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC1(C)CN(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCO1.CC1CN(c2nc(-c3cnc(N)nc3)cc(C3CCN(C4COC4)CC3)n2)C1.Nc1ncc(-c2cc(N3C4CCC3CC(O)C4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3CC4CC3C4)n2)cn1
InChIInChI=1S/C20H25N7O.C20H27N7O.C19H25N7O.C18H21N7/c21-19-22-8-12(9-23-19)17-7-18(27-13-1-2-14(27)6-16(28)5-13)25-20(24-17)26-10-11-3-15(26)4-11;1-13-9-27(10-13)20-24-17(6-18(25-20)15-7-22-19(21)23-8-15)14-2-4-26(5-3-14)16-11-28-12-16;1-19(2)11-25(3-4-27-19)16-7-15(13-8-21-17(20)22-9-13)23-18(24-16)26-10-12-5-14(26)6-12;19-17-20-6-12(7-21-17)15-5-16(24-8-10-1-13(24)2-10)23-18(22-15)25-9-11-3-14(25)4-11/h7-9,11,13-16,28H,1-6,10H2,(H2,21,22,23);6-8,13-14,16H,2-5,9-12H2,1H3,(H2,21,22,23);7-9,12,14H,3-6,10-11H2,1-2H3,(H2,20,21,22);5-7,10-11,13-14H,1-4,8-9H2,(H2,19,20,21)
InChIKeyGEZGQZZQRCBXJR-UHFFFAOYSA-N
XLogP6.60
TPSA374.93 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.82
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 158236156) is 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine is CC1(C)CN(c2cc(-c3cnc(N)nc3)nc(N3CC4CC3C4)n2)CCO1.CC1CN(c2nc(-c3cnc(N)nc3)cc(C3CCN(C4COC4)CC3)n2)C1.Nc1ncc(-c2cc(N3C4CCC3CC(O)C4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3CC4CC3C4)nc(N3CC4CC3C4)n2)cn1.
What is the InChIKey of 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is GEZGQZZQRCBXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.C20H27N7O.C19H25N7O.C18H21N7/c21-19-22-8-12(9-23-19)17-7-18(27-13-1-2-14(27)6-16(28)5-13)25-20(24-17)26-10-11-3-15(26)4-11;1-13-9-27(10-13)20-24-17(6-18(25-20)15-7-22-19(21)23-8-15)14-2-4-26(5-3-14)16-11-28-12-16;1-19(2)11-25(3-4-27-19)16-7-15(13-8-21-17(20)22-9-13)23-18(24-16)26-10-12-5-14(26)6-12;19-17-20-6-12(7-21-17)15-5-16(24-8-10-1-13(24)2-10)23-18(22-15)25-9-11-3-14(25)4-11/h7-9,11,13-16,28H,1-6,10H2,(H2,21,22,23);6-8,13-14,16H,2-5,9-12H2,1H3,(H2,21,22,23);7-9,12,14H,3-6,10-11H2,1-2H3,(H2,20,21,22);5-7,10-11,13-14H,1-4,8-9H2,(H2,19,20,21).
What are the key properties of 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine?
8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 1463.82 g/mol, XLogP of 6.60, 13 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(2,2-dimethylmorpholin-4-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2,6-bis(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(3-methylazetidin-1-yl)-6-[1-(oxetan-3-yl)piperidin-4-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158236156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).