2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol

C35H42F6N12O2 — CID 123327880

IUPAC2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol
SMILESCN(CCOC1CNCC1c1cc(Nc2cc(C(F)(F)F)ccn2)nc(N(C)CCO)n1)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCNC2)n1
InChIInChI=1S/C35H42F6N12O2/c1-52(10-12-54)33-47-26(17-31(51-33)49-29-15-23(6-9-45-29)35(39,40)41)24-19-43-20-27(24)55-13-11-53(2)32-46-25(21-4-3-7-42-18-21)16-30(50-32)48-28-14-22(5-8-44-28)34(36,37)38/h5-6,8-9,14-17,21,24,27,42-43,54H,3-4,7,10-13,18-20H2,1-2H3,(H,44,46,48,50)(H,45,47,49,51)
InChIKeyXLXHCIZTTMYWNH-UHFFFAOYSA-N
MW776.79 g/mol
LogP4.69
Rot. Bonds14

About 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol

2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol (PubChem CID 123327880) has the molecular formula C35H42F6N12O2 and a molecular weight of 776.79 g/mol. Its IUPAC name is 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol
PubChem CID123327880
Molecular FormulaC35H42F6N12O2
Molecular Weight776.79 g/mol
Exact Mass776.35
IUPAC Name2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol
SMILESCN(CCOC1CNCC1c1cc(Nc2cc(C(F)(F)F)ccn2)nc(N(C)CCO)n1)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCNC2)n1
InChIInChI=1S/C35H42F6N12O2/c1-52(10-12-54)33-47-26(17-31(51-33)49-29-15-23(6-9-45-29)35(39,40)41)24-19-43-20-27(24)55-13-11-53(2)32-46-25(21-4-3-7-42-18-21)16-30(50-32)48-28-14-22(5-8-44-28)34(36,37)38/h5-6,8-9,14-17,21,24,27,42-43,54H,3-4,7,10-13,18-20H2,1-2H3,(H,44,46,48,50)(H,45,47,49,51)
InChIKeyXLXHCIZTTMYWNH-UHFFFAOYSA-N
XLogP4.69
TPSA161.40 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.79
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol with MolForge

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Related Compounds

2-Amino-4-(trifluoromethyl)-5-[2-[3beta,6beta-methanomorpholine-4-yl]-4-morpholinopyrimidine-6-yl]pyridine
CID 132597755
2-[1-[7-(6-amino-3-pyridinyl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]ethanol
CID 58279479
[6-(1-Methyl-piperidin-3-yl)-2-(8-oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685275
2,2-Difluoro-1{-[2(8-oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-6-(4-trifluoro-methyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685357
[2-(8-Oxa-3-aza-bicyclo-[3.2.1]oct-3-yl)-6-(tetra-hydro-pyran-4-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685358
[2-(3-Oxa-8-aza-bicyclo-[3.2.1]oct-8-yl)-6-(tetrahydro-pyran-4-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685400
[6-(1-Methyl-pyrrolidin-3-yl)-2-(2-oxa-5-aza-bicyclo[2.2.1]hept-5-yl)-pyrimidin-4-yl]-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 117685406
[2-(2-Ethyl-morpholin-4-yl)-6-(1-methyl-pyrrolidin-3-yl)-pyrimidin-4-yl]-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 117685530
5-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-N-propylpyridin-2-amine
CID 57761074
5-[2-Morpholin-4-yl-6-(2-pyridin-3-ylmorpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 59507860
3-[5-[2-Morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]-2-pyridinyl]propan-1-amine
CID 68825081
6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-yl-N-[5-(piperidin-1-ylmethyl)pyridin-2-yl]pyrimidin-4-amine
CID 70660477

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol (CID 123327880) is 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol is CN(CCOC1CNCC1c1cc(Nc2cc(C(F)(F)F)ccn2)nc(N(C)CCO)n1)c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCCNC2)n1.
What is the InChIKey of 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol?
The InChIKey is XLXHCIZTTMYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F6N12O2/c1-52(10-12-54)33-47-26(17-31(51-33)49-29-15-23(6-9-45-29)35(39,40)41)24-19-43-20-27(24)55-13-11-53(2)32-46-25(21-4-3-7-42-18-21)16-30(50-32)48-28-14-22(5-8-44-28)34(36,37)38/h5-6,8-9,14-17,21,24,27,42-43,54H,3-4,7,10-13,18-20H2,1-2H3,(H,44,46,48,50)(H,45,47,49,51).
What are the key properties of 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol?
2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol has a molecular weight of 776.79 g/mol, XLogP of 4.69, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 123327880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).