5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

C86H114N30O3 — CID 158045685

IUPAC5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC(C)N1C[C@@H]2C[C@H]1CC2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.CC1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.CN1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CCC4)CC3)n2)cn1
InChIInChI=1S/C22H29N7O.C22H29N7.2C21H28N8O/c1-14-8-22(9-14)2-4-28(5-3-22)21-26-18(15-10-24-20(23)25-11-15)7-19(27-21)29-12-17-6-16(29)13-30-17;1-12(2)28-11-14-5-17(28)6-18(14)20-7-19(15-8-24-21(23)25-9-15)26-22(27-20)29-10-13-3-16(29)4-13;1-27-12-21(13-27)2-4-28(5-3-21)20-25-17(14-8-23-19(22)24-9-14)7-18(26-20)29-10-16-6-15(29)11-30-16;22-20-23-10-14(11-24-20)18-9-19(29-12-17-8-16(29)13-30-17)26-21(25-18)28-6-4-27(5-7-28)15-2-1-3-15/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H2,23,24,25);7-9,12-14,16-18H,3-6,10-11H2,1-2H3,(H2,23,24,25);7-9,15-16H,2-6,10-13H2,1H3,(H2,22,23,24);9-11,15-17H,1-8,12-13H2,(H2,22,23,24)/t16-,17-;13?,14-,16?,17-,18?;15-,16-;16-,17-/m0000/s1
InChIKeyFIWNKEVGBMIEJL-NXLBDDBDSA-N
MW1616.06 g/mol
LogP7.40
Rot. Bonds14

About 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 158045685) has the molecular formula C86H114N30O3 and a molecular weight of 1616.06 g/mol. Its IUPAC name is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID158045685
Molecular FormulaC86H114N30O3
Molecular Weight1616.06 g/mol
Exact Mass1614.97
IUPAC Name5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCC(C)N1C[C@@H]2C[C@H]1CC2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.CC1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.CN1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CCC4)CC3)n2)cn1
InChIInChI=1S/C22H29N7O.C22H29N7.2C21H28N8O/c1-14-8-22(9-14)2-4-28(5-3-22)21-26-18(15-10-24-20(23)25-11-15)7-19(27-21)29-12-17-6-16(29)13-30-17;1-12(2)28-11-14-5-17(28)6-18(14)20-7-19(15-8-24-21(23)25-9-15)26-22(27-20)29-10-13-3-16(29)4-13;1-27-12-21(13-27)2-4-28(5-3-21)20-25-17(14-8-23-19(22)24-9-14)7-18(26-20)29-10-16-6-15(29)11-30-16;22-20-23-10-14(11-24-20)18-9-19(29-12-17-8-16(29)13-30-17)26-21(25-18)28-6-4-27(5-7-28)15-2-1-3-15/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H2,23,24,25);7-9,12-14,16-18H,3-6,10-11H2,1-2H3,(H2,23,24,25);7-9,15-16H,2-6,10-13H2,1H3,(H2,22,23,24);9-11,15-17H,1-8,12-13H2,(H2,22,23,24)/t16-,17-;13?,14-,16?,17-,18?;15-,16-;16-,17-/m0000/s1
InChIKeyFIWNKEVGBMIEJL-NXLBDDBDSA-N
XLogP7.40
TPSA370.41 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001616.06
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Analyze 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine (CID 158045685) is 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-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 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is CC(C)N1C[C@@H]2C[C@H]1CC2c1cc(-c2cnc(N)nc2)nc(N2CC3CC2C3)n1.CC1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.CN1CC2(CCN(c3nc(-c4cnc(N)nc4)cc(N4C[C@@H]5C[C@H]4CO5)n3)CC2)C1.Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCN(C4CCC4)CC3)n2)cn1.
What is the InChIKey of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is FIWNKEVGBMIEJL-NXLBDDBDSA-N. The full InChI is InChI=1S/C22H29N7O.C22H29N7.2C21H28N8O/c1-14-8-22(9-14)2-4-28(5-3-22)21-26-18(15-10-24-20(23)25-11-15)7-19(27-21)29-12-17-6-16(29)13-30-17;1-12(2)28-11-14-5-17(28)6-18(14)20-7-19(15-8-24-21(23)25-9-15)26-22(27-20)29-10-13-3-16(29)4-13;1-27-12-21(13-27)2-4-28(5-3-21)20-25-17(14-8-23-19(22)24-9-14)7-18(26-20)29-10-16-6-15(29)11-30-16;22-20-23-10-14(11-24-20)18-9-19(29-12-17-8-16(29)13-30-17)26-21(25-18)28-6-4-27(5-7-28)15-2-1-3-15/h7,10-11,14,16-17H,2-6,8-9,12-13H2,1H3,(H2,23,24,25);7-9,12-14,16-18H,3-6,10-11H2,1-2H3,(H2,23,24,25);7-9,15-16H,2-6,10-13H2,1H3,(H2,22,23,24);9-11,15-17H,1-8,12-13H2,(H2,22,23,24)/t16-,17-;13?,14-,16?,17-,18?;15-,16-;16-,17-/m0000/s1.
What are the key properties of 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine?
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 1616.06 g/mol, XLogP of 7.40, 14 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(1S,4R)-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(4-cyclobutylpiperazin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-7-azaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine;5-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 158045685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).