8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

C75H90F3N29O2 — CID 158678433

IUPAC8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC1(O)CC2CCC(C1)N2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.Nc1ncc(-c2cc(N3CC4CC3CN4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cn1
InChIInChI=1S/C21H27N7O.C20H23F3N8.C18H22N8.C16H18N6O/c1-21(29)7-14-2-3-15(8-21)28(14)18-6-17(13-9-23-19(22)24-10-13)25-20(26-18)27-11-12-4-16(27)5-12;21-20(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;19-17-21-5-11(6-22-17)15-4-16(25-9-12-3-14(25)7-20-12)24-18(23-15)26-8-10-1-13(26)2-10;17-16-18-5-10(6-19-16)13-4-14(21-15(20-13)9-1-2-9)22-7-12-3-11(22)8-23-12/h6,9-10,12,14-16,29H,2-5,7-8,11H2,1H3,(H2,22,23,24);4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26);4-6,10,12-14,20H,1-3,7-9H2,(H2,19,21,22);4-6,9,11-12H,1-3,7-8H2,(H2,17,18,19)/t;11?,13?,14-,15-;;11-,12-/m.0.0/s1
InChIKeyIEUVUYNGIMQKRB-NJEUDARESA-N
MW1486.74 g/mol
LogP5.97
Rot. Bonds13

About 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 158678433) has the molecular formula C75H90F3N29O2 and a molecular weight of 1486.74 g/mol. Its IUPAC name is 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID158678433
Molecular FormulaC75H90F3N29O2
Molecular Weight1486.74 g/mol
Exact Mass1485.78
IUPAC Name8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC1(O)CC2CCC(C1)N2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.Nc1ncc(-c2cc(N3CC4CC3CN4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cn1
InChIInChI=1S/C21H27N7O.C20H23F3N8.C18H22N8.C16H18N6O/c1-21(29)7-14-2-3-15(8-21)28(14)18-6-17(13-9-23-19(22)24-10-13)25-20(26-18)27-11-12-4-16(27)5-12;21-20(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;19-17-21-5-11(6-22-17)15-4-16(25-9-12-3-14(25)7-20-12)24-18(23-15)26-8-10-1-13(26)2-10;17-16-18-5-10(6-19-16)13-4-14(21-15(20-13)9-1-2-9)22-7-12-3-11(22)8-23-12/h6,9-10,12,14-16,29H,2-5,7-8,11H2,1H3,(H2,22,23,24);4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26);4-6,10,12-14,20H,1-3,7-9H2,(H2,19,21,22);4-6,9,11-12H,1-3,7-8H2,(H2,17,18,19)/t;11?,13?,14-,15-;;11-,12-/m.0.0/s1
InChIKeyIEUVUYNGIMQKRB-NJEUDARESA-N
XLogP5.97
TPSA377.73 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.74
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Analyze 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 158678433) is 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is CC1(O)CC2CCC(C1)N2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.Nc1ncc(-c2cc(N3CC4CC3CN4)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CN4CC(F)(F)F)nc(N3CC4CC3C4)n2)cn1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is IEUVUYNGIMQKRB-NJEUDARESA-N. The full InChI is InChI=1S/C21H27N7O.C20H23F3N8.C18H22N8.C16H18N6O/c1-21(29)7-14-2-3-15(8-21)28(14)18-6-17(13-9-23-19(22)24-10-13)25-20(26-18)27-11-12-4-16(27)5-12;21-20(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;19-17-21-5-11(6-22-17)15-4-16(25-9-12-3-14(25)7-20-12)24-18(23-15)26-8-10-1-13(26)2-10;17-16-18-5-10(6-19-16)13-4-14(21-15(20-13)9-1-2-9)22-7-12-3-11(22)8-23-12/h6,9-10,12,14-16,29H,2-5,7-8,11H2,1H3,(H2,22,23,24);4-6,11,13-15H,1-3,7-10H2,(H2,24,25,26);4-6,10,12-14,20H,1-3,7-9H2,(H2,19,21,22);4-6,9,11-12H,1-3,7-8H2,(H2,17,18,19)/t;11?,13?,14-,15-;;11-,12-/m.0.0/s1.
What are the key properties of 8-[6-(2-aminopyrimidin-5-yl)-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 1486.74 g/mol, XLogP of 5.97, 13 rotatable bonds, 6 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]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol;5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(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;5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158678433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).