(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine

C105H122F7N31O4 — CID 167534576

IUPAC(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cncc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1F
InChIInChI=1S/C27H30F3N7O.C26H29F3N8O.C26H31FN8O.C26H32N8O/c1-16-15-38-13-12-36(16)23-14-22(33-26(34-23)20-4-3-5-21-19(20)8-11-32-21)24-17(2)37(18-6-9-31-10-7-18)35-25(24)27(28,29)30;1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;1-15-14-36-13-12-34(15)26-22(27)23(21-16(2)33-35(17(21)3)18-4-8-28-9-5-18)31-25(32-26)20-7-11-30-24-19(20)6-10-29-24;1-16-15-35-11-10-33(16)24-12-22(25-17(2)32-34(18(25)3)19-4-7-27-8-5-19)30-26(31-24)21-13-28-14-23-20(21)6-9-29-23/h3-5,8,11,14,16,18,31-32H,6-7,9-10,12-13,15H2,1-2H3;5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;6-7,10-11,15,18,28H,4-5,8-9,12-14H2,1-3H3,(H,29,30);6,9,12-14,16,19,27,29H,4-5,7-8,10-11,15H2,1-3H3/t16-;2*15-;16-/m1111/s1
InChIKeyAKEFMEPPZAFEFC-YLBCUEKHSA-N
MW2015.33 g/mol
LogP16.76
Rot. Bonds16

About (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 167534576) has the molecular formula C105H122F7N31O4 and a molecular weight of 2015.33 g/mol. Its IUPAC name is (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID167534576
Molecular FormulaC105H122F7N31O4
Molecular Weight2015.33 g/mol
Exact Mass2014.02
IUPAC Name(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cncc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1F
InChIInChI=1S/C27H30F3N7O.C26H29F3N8O.C26H31FN8O.C26H32N8O/c1-16-15-38-13-12-36(16)23-14-22(33-26(34-23)20-4-3-5-21-19(20)8-11-32-21)24-17(2)37(18-6-9-31-10-7-18)35-25(24)27(28,29)30;1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;1-15-14-36-13-12-34(15)26-22(27)23(21-16(2)33-35(17(21)3)18-4-8-28-9-5-18)31-25(32-26)20-7-11-30-24-19(20)6-10-29-24;1-16-15-35-11-10-33(16)24-12-22(25-17(2)32-34(18(25)3)19-4-7-27-8-5-19)30-26(31-24)21-13-28-14-23-20(21)6-9-29-23/h3-5,8,11,14,16,18,31-32H,6-7,9-10,12-13,15H2,1-2H3;5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;6-7,10-11,15,18,28H,4-5,8-9,12-14H2,1-3H3,(H,29,30);6,9,12-14,16,19,27,29H,4-5,7-8,10-11,15H2,1-3H3/t16-;2*15-;16-/m1111/s1
InChIKeyAKEFMEPPZAFEFC-YLBCUEKHSA-N
XLogP16.76
TPSA374.23 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms147
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.33
LogP ≤ 516.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 167534576) is (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine is Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3cncc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cncc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)nc(N2CCOC[C@H]2C)c1F.
What is the InChIKey of (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is AKEFMEPPZAFEFC-YLBCUEKHSA-N. The full InChI is InChI=1S/C27H30F3N7O.C26H29F3N8O.C26H31FN8O.C26H32N8O/c1-16-15-38-13-12-36(16)23-14-22(33-26(34-23)20-4-3-5-21-19(20)8-11-32-21)24-17(2)37(18-6-9-31-10-7-18)35-25(24)27(28,29)30;1-15-14-38-10-9-36(15)22-11-20(33-25(34-22)19-12-31-13-21-18(19)5-8-32-21)23-16(2)37(17-3-6-30-7-4-17)35-24(23)26(27,28)29;1-15-14-36-13-12-34(15)26-22(27)23(21-16(2)33-35(17(21)3)18-4-8-28-9-5-18)31-25(32-26)20-7-11-30-24-19(20)6-10-29-24;1-16-15-35-11-10-33(16)24-12-22(25-17(2)32-34(18(25)3)19-4-7-27-8-5-19)30-26(31-24)21-13-28-14-23-20(21)6-9-29-23/h3-5,8,11,14,16,18,31-32H,6-7,9-10,12-13,15H2,1-2H3;5,8,11-13,15,17,30,32H,3-4,6-7,9-10,14H2,1-2H3;6-7,10-11,15,18,28H,4-5,8-9,12-14H2,1-3H3,(H,29,30);6,9,12-14,16,19,27,29H,4-5,7-8,10-11,15H2,1-3H3/t16-;2*15-;16-/m1111/s1.
What are the key properties of (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 2015.33 g/mol, XLogP of 16.76, 16 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(1H-indol-4-yl)-6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-4-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 167534576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).