(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C52H54F6N16O2 — CID 163941476

IUPAC(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESC=C1COCCN1c1cc(-c2c(CC3CN(c4cc(-c5c(C(F)(F)F)nn(C6CCCNC6)c5C)nc(-c5ccnc6[nH]ccc56)n4)[C@H](C)CO3)nn(C3CCNCC3)c2C(F)(F)F)nc(-c2cncc3[nH]ccc23)n1
InChIInChI=1S/C52H54F6N16O2/c1-28-26-75-18-17-71(28)42-21-39(66-50(67-42)37-23-61-24-41-34(37)8-14-62-41)45-40(69-74(47(45)52(56,57)58)31-6-12-59-13-7-31)19-33-25-72(29(2)27-76-33)43-20-38(65-49(68-43)36-10-16-64-48-35(36)9-15-63-48)44-30(3)73(32-5-4-11-60-22-32)70-46(44)51(53,54)55/h8-10,14-16,20-21,23-24,29,31-33,59-60,62H,1,4-7,11-13,17-19,22,25-27H2,2-3H3,(H,63,64)/t29-,32?,33?/m1/s1
InChIKeyRRJHYRSSTGYHDL-DFLARTOCSA-N
MW1049.10 g/mol
LogP8.46
Rot. Bonds10

About (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 163941476) has the molecular formula C52H54F6N16O2 and a molecular weight of 1049.10 g/mol. Its IUPAC name is (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID163941476
Molecular FormulaC52H54F6N16O2
Molecular Weight1049.10 g/mol
Exact Mass1048.45
IUPAC Name(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESC=C1COCCN1c1cc(-c2c(CC3CN(c4cc(-c5c(C(F)(F)F)nn(C6CCCNC6)c5C)nc(-c5ccnc6[nH]ccc56)n4)[C@H](C)CO3)nn(C3CCNCC3)c2C(F)(F)F)nc(-c2cncc3[nH]ccc23)n1
InChIInChI=1S/C52H54F6N16O2/c1-28-26-75-18-17-71(28)42-21-39(66-50(67-42)37-23-61-24-41-34(37)8-14-62-41)45-40(69-74(47(45)52(56,57)58)31-6-12-59-13-7-31)19-33-25-72(29(2)27-76-33)43-20-38(65-49(68-43)36-10-16-64-48-35(36)9-15-63-48)44-30(3)73(32-5-4-11-60-22-32)70-46(44)51(53,54)55/h8-10,14-16,20-21,23-24,29,31-33,59-60,62H,1,4-7,11-13,17-19,22,25-27H2,2-3H3,(H,63,64)/t29-,32?,33?/m1/s1
InChIKeyRRJHYRSSTGYHDL-DFLARTOCSA-N
XLogP8.46
TPSA193.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.10
LogP ≤ 58.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-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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Related Compounds

WO2022090481, Example I-022
CID 163273430
(1R,4R)-5-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 164514234
WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-180
CID 164514238
WO2022090481, Example I-221
CID 164514250
(3S,4S)-8-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366341
US10544143, Example 662
CID 138686814
WO2022090481, Example I-029
CID 164514169
US10544143, Example 673
CID 138686250
US10544143, Example 664
CID 138686653
US10544143, Example 658
CID 138686799
US10730877, Example 780
CID 138725524

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 163941476) is (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-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 (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is C=C1COCCN1c1cc(-c2c(CC3CN(c4cc(-c5c(C(F)(F)F)nn(C6CCCNC6)c5C)nc(-c5ccnc6[nH]ccc56)n4)[C@H](C)CO3)nn(C3CCNCC3)c2C(F)(F)F)nc(-c2cncc3[nH]ccc23)n1.
What is the InChIKey of (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is RRJHYRSSTGYHDL-DFLARTOCSA-N. The full InChI is InChI=1S/C52H54F6N16O2/c1-28-26-75-18-17-71(28)42-21-39(66-50(67-42)37-23-61-24-41-34(37)8-14-62-41)45-40(69-74(47(45)52(56,57)58)31-6-12-59-13-7-31)19-33-25-72(29(2)27-76-33)43-20-38(65-49(68-43)36-10-16-64-48-35(36)9-15-63-48)44-30(3)73(32-5-4-11-60-22-32)70-46(44)51(53,54)55/h8-10,14-16,20-21,23-24,29,31-33,59-60,62H,1,4-7,11-13,17-19,22,25-27H2,2-3H3,(H,63,64)/t29-,32?,33?/m1/s1.
What are the key properties of (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 1049.10 g/mol, XLogP of 8.46, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-2-[[4-[6-(3-methylidenemorpholin-4-yl)-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-yl]-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 163941476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).