5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine

C59H62F12N18O6 — CID 158370951

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC4OCC3C4F)n2)C1.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F4N6O2.C20H21F3N6O2.C19H19F5N6O2/c1-20(24)2-3-29(9-20)19-27-11(10-4-13(32-18(22)23)17(25)26-6-10)5-15(28-19)30-7-14-16(21)12(30)8-31-14;21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9;20-15-11-7-31-13(15)6-30(11)14-4-10(9-3-12(32-17(21)22)16(25)26-5-9)27-18(28-14)29-2-1-19(23,24)8-29/h4-6,12,14,16,18H,2-3,7-9H2,1H3,(H2,25,26);3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25);3-5,11,13,15,17H,1-2,6-8H2,(H2,25,26)/t12?,14?,16?,20-;;/m0../s1
InChIKeyGUPJHKNZLWVPHF-BLPLJGTMSA-N
MW1347.24 g/mol
LogP7.33
Rot. Bonds15

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine (PubChem CID 158370951) has the molecular formula C59H62F12N18O6 and a molecular weight of 1347.24 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
PubChem CID158370951
Molecular FormulaC59H62F12N18O6
Molecular Weight1347.24 g/mol
Exact Mass1346.49
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine
SMILESC[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC4OCC3C4F)n2)C1.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F4N6O2.C20H21F3N6O2.C19H19F5N6O2/c1-20(24)2-3-29(9-20)19-27-11(10-4-13(32-18(22)23)17(25)26-6-10)5-15(28-19)30-7-14-16(21)12(30)8-31-14;21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9;20-15-11-7-31-13(15)6-30(11)14-4-10(9-3-12(32-17(21)22)16(25)26-5-9)27-18(28-14)29-2-1-19(23,24)8-29/h4-6,12,14,16,18H,2-3,7-9H2,1H3,(H2,25,26);3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25);3-5,11,13,15,17H,1-2,6-8H2,(H2,25,26)/t12?,14?,16?,20-;;/m0../s1
InChIKeyGUPJHKNZLWVPHF-BLPLJGTMSA-N
XLogP7.33
TPSA268.89 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.24
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine with MolForge

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Related Compounds

Gdc-0134
CID 86298636
1-[(1S,4S)-5-[6-[6-amino-5-(difluoromethoxy)pyridin-3-yl]-2-(2-azabicyclo[2.1.1]hexan-2-yl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methoxyethanone
CID 86304786
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117678327
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117678371
3-(difluoromethoxy)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117678422
3-(difluoromethoxy)-5-[2-(3-fluoro-4-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688571
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,5R)-3-(1-methylimidazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688594
3-(difluoromethoxy)-5-[2-(3-fluoro-3-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688605
5-[6-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688657
3-(difluoromethoxy)-5-[2-(3,3-difluoro-2-methylpyrrolidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
CID 117688750
5-[6-[(1S,4S)-5-(2,2-difluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(3-fluoro-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 117688831
5-[2-[(1R,5S)-2-azabicyclo[3.1.0]hexan-2-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 118876401

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine (CID 158370951) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine is C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CC4OCC3C4F)n2)C1.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CC4CC3C4)n2)cc1OC(F)F.Nc1ncc(-c2cc(N3CC4OCC3C4F)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is GUPJHKNZLWVPHF-BLPLJGTMSA-N. The full InChI is InChI=1S/C20H22F4N6O2.C20H21F3N6O2.C19H19F5N6O2/c1-20(24)2-3-29(9-20)19-27-11(10-4-13(32-18(22)23)17(25)26-6-10)5-15(28-19)30-7-14-16(21)12(30)8-31-14;21-17-13-8-30-15(17)7-29(13)16-4-12(10-3-14(31-19(22)23)18(24)25-5-10)26-20(27-16)28-6-9-1-11(28)2-9;20-15-11-7-31-13(15)6-30(11)14-4-10(9-3-12(32-17(21)22)16(25)26-5-9)27-18(28-14)29-2-1-19(23,24)8-29/h4-6,12,14,16,18H,2-3,7-9H2,1H3,(H2,25,26);3-5,9,11,13,15,17,19H,1-2,6-8H2,(H2,24,25);3-5,11,13,15,17H,1-2,6-8H2,(H2,25,26)/t12?,14?,16?,20-;;/m0../s1.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 1347.24 g/mol, XLogP of 7.33, 15 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine;3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine;3-(difluoromethoxy)-5-[2-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 158370951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).