(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C106H129F3N32O5 — CID 167548715

IUPAC(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCOc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C27H34N8O2.C27H34N8O.C26H29F3N8O.C26H32N8O/c1-16-15-37-12-11-34(16)23-14-22(25-17(2)33-35(18(25)3)19-5-8-28-9-6-19)30-27(31-23)21-13-24(36-4)32-26-20(21)7-10-29-26;1-17-16-36-14-13-34(17)24-15-23(30-27(31-24)22-6-10-29-26-21(22)5-9-28-26)25-18(2)32-35(19(25)3)20-7-11-33(4)12-8-20;1-15-14-38-12-11-36(15)21-13-20(33-25(34-21)19-6-10-32-24-18(19)5-9-31-24)22-16(2)37(17-3-7-30-8-4-17)35-23(22)26(27,28)29;1-16-15-35-13-12-33(16)23-14-22(24-17(2)32-34(18(24)3)19-4-8-27-9-5-19)30-26(31-23)21-7-11-29-25-20(21)6-10-28-25/h7,10,13-14,16,19,28H,5-6,8-9,11-12,15H2,1-4H3,(H,29,32);5-6,9-10,15,17,20H,7-8,11-14,16H2,1-4H3,(H,28,29);5-6,9-10,13,15,17,30H,3-4,7-8,11-12,14H2,1-2H3,(H,31,32);6-7,10-11,14,16,19,27H,4-5,8-9,12-13,15H2,1-3H3,(H,28,29)/t16-;17-;15-;16-/m1111/s1
InChIKeyCDBZXGBGVVWDLZ-BYCDAPMOSA-N
MW1988.41 g/mol
LogP15.66
Rot. Bonds17

About (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 167548715) has the molecular formula C106H129F3N32O5 and a molecular weight of 1988.41 g/mol. Its IUPAC name is (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID167548715
Molecular FormulaC106H129F3N32O5
Molecular Weight1988.41 g/mol
Exact Mass1987.08
IUPAC Name(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESCOc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C27H34N8O2.C27H34N8O.C26H29F3N8O.C26H32N8O/c1-16-15-37-12-11-34(16)23-14-22(25-17(2)33-35(18(25)3)19-5-8-28-9-6-19)30-27(31-23)21-13-24(36-4)32-26-20(21)7-10-29-26;1-17-16-36-14-13-34(17)24-15-23(30-27(31-24)22-6-10-29-26-21(22)5-9-28-26)25-18(2)32-35(19(25)3)20-7-11-33(4)12-8-20;1-15-14-38-12-11-36(15)21-13-20(33-25(34-21)19-6-10-32-24-18(19)5-9-31-24)22-16(2)37(17-3-7-30-8-4-17)35-23(22)26(27,28)29;1-16-15-35-13-12-33(16)23-14-22(24-17(2)32-34(18(24)3)19-4-8-27-9-5-19)30-26(31-23)21-7-11-29-25-20(21)6-10-28-25/h7,10,13-14,16,19,28H,5-6,8-9,11-12,15H2,1-4H3,(H,29,32);5-6,9-10,15,17,20H,7-8,11-14,16H2,1-4H3,(H,28,29);5-6,9-10,13,15,17,30H,3-4,7-8,11-12,14H2,1-2H3,(H,31,32);6-7,10-11,14,16,19,27H,4-5,8-9,12-13,15H2,1-3H3,(H,28,29)/t16-;17-;15-;16-/m1111/s1
InChIKeyCDBZXGBGVVWDLZ-BYCDAPMOSA-N
XLogP15.66
TPSA387.56 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.41
LogP ≤ 515.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 167548715) is (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is COc1cc(-c2nc(-c3c(C)nn(C4CCNCC4)c3C)cc(N3CCOC[C@H]3C)n2)c2cc[nH]c2n1.Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCNCC1.Cc1nn(C2CCN(C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C2CCNCC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is CDBZXGBGVVWDLZ-BYCDAPMOSA-N. The full InChI is InChI=1S/C27H34N8O2.C27H34N8O.C26H29F3N8O.C26H32N8O/c1-16-15-37-12-11-34(16)23-14-22(25-17(2)33-35(18(25)3)19-5-8-28-9-6-19)30-27(31-23)21-13-24(36-4)32-26-20(21)7-10-29-26;1-17-16-36-14-13-34(17)24-15-23(30-27(31-24)22-6-10-29-26-21(22)5-9-28-26)25-18(2)32-35(19(25)3)20-7-11-33(4)12-8-20;1-15-14-38-12-11-36(15)21-13-20(33-25(34-21)19-6-10-32-24-18(19)5-9-31-24)22-16(2)37(17-3-7-30-8-4-17)35-23(22)26(27,28)29;1-16-15-35-13-12-33(16)23-14-22(24-17(2)32-34(18(24)3)19-4-8-27-9-5-19)30-26(31-23)21-7-11-29-25-20(21)6-10-28-25/h7,10,13-14,16,19,28H,5-6,8-9,11-12,15H2,1-4H3,(H,29,32);5-6,9-10,15,17,20H,7-8,11-14,16H2,1-4H3,(H,28,29);5-6,9-10,13,15,17,30H,3-4,7-8,11-12,14H2,1-2H3,(H,31,32);6-7,10-11,14,16,19,27H,4-5,8-9,12-13,15H2,1-3H3,(H,28,29)/t16-;17-;15-;16-/m1111/s1.
What are the key properties of (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 1988.41 g/mol, XLogP of 15.66, 17 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-[3,5-dimethyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-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-(6-methoxy-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-b]pyridin-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-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 167548715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).