4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile

C62H65F11N18O3 — CID 123330806

IUPAC4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile
SMILESCOCC1CCCN1c1nc(Nc2cc(C(F)(F)F)cc(C3CN(c4nc(Nc5cc(C(F)(F)F)cc(CC6CCCN6c6nc(Nc7cc(C(F)(F)F)ccn7)cc(C7(C#N)CCOCC7)n6)n5)cc(C5(C#N)CCOCC5)n4)CC3(F)F)n2)cc(C2CCNCC2)n1
InChIInChI=1S/C62H65F11N18O3/c1-92-32-42-5-3-17-91(42)55-80-44(36-6-13-76-14-7-36)28-51(87-55)85-50-26-39(62(71,72)73)23-45(79-50)43-31-89(35-59(43,63)64)54-81-46(57(33-74)9-18-93-19-10-57)29-53(86-54)84-49-25-38(61(68,69)70)22-40(78-49)27-41-4-2-16-90(41)56-82-47(58(34-75)11-20-94-21-12-58)30-52(88-56)83-48-24-37(8-15-77-48)60(65,66)67/h8,15,22-26,28-30,36,41-43,76H,2-7,9-14,16-21,27,31-32,35H2,1H3,(H,77,82,83,88)(H,78,81,84,86)(H,79,80,85,87)
InChIKeyYQMCIHYIVVXPOX-UHFFFAOYSA-N
MW1319.30 g/mol
LogP11.21
Rot. Bonds17

About 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile

4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile (PubChem CID 123330806) has the molecular formula C62H65F11N18O3 and a molecular weight of 1319.30 g/mol. Its IUPAC name is 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile
PubChem CID123330806
Molecular FormulaC62H65F11N18O3
Molecular Weight1319.30 g/mol
Exact Mass1318.53
IUPAC Name4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile
SMILESCOCC1CCCN1c1nc(Nc2cc(C(F)(F)F)cc(C3CN(c4nc(Nc5cc(C(F)(F)F)cc(CC6CCCN6c6nc(Nc7cc(C(F)(F)F)ccn7)cc(C7(C#N)CCOCC7)n6)n5)cc(C5(C#N)CCOCC5)n4)CC3(F)F)n2)cc(C2CCNCC2)n1
InChIInChI=1S/C62H65F11N18O3/c1-92-32-42-5-3-17-91(42)55-80-44(36-6-13-76-14-7-36)28-51(87-55)85-50-26-39(62(71,72)73)23-45(79-50)43-31-89(35-59(43,63)64)54-81-46(57(33-74)9-18-93-19-10-57)29-53(86-54)84-49-25-38(61(68,69)70)22-40(78-49)27-41-4-2-16-90(41)56-82-47(58(34-75)11-20-94-21-12-58)30-52(88-56)83-48-24-37(8-15-77-48)60(65,66)67/h8,15,22-26,28-30,36,41-43,76H,2-7,9-14,16-21,27,31-32,35H2,1H3,(H,77,82,83,88)(H,78,81,84,86)(H,79,80,85,87)
InChIKeyYQMCIHYIVVXPOX-UHFFFAOYSA-N
XLogP11.21
TPSA249.12 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.30
LogP ≤ 511.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile with MolForge

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Related Compounds

6-(1-methylpiperidin-3-yl)-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685240
2-N-methyl-2-N-[2-[1-[4-[(4-methylpyridin-2-yl)amino]-6-piperidin-3-ylpyrimidin-2-yl]ethoxy]ethyl]-6-piperidin-4-yl-4-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidine-2,4-diamine
CID 117685340
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685429
2-[Methyl-[4-[4-[2-[methyl-[4-piperidin-3-yl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethoxy]pyrrolidin-3-yl]-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-2-yl]amino]ethanol
CID 123327880
2-(3,3-difluoropyrrolidin-1-yl)-N-[6-[[1-[4-(1-methylpiperidin-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-propan-2-yl-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine
CID 123719409
3-Methoxy-1-[3-[2-[1-[3-[2-[2-[[1-methyl-4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-2-yl]methyl]pyrrolidin-1-yl]-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 123965268
6-(1-aminoheptan-3-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-[1-[(E)-but-2-en-2-yl]piperidin-3-yl]-2-propan-2-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740142
ethane;7-(2-hydroxyethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]-1,3,18-triazatricyclo[10.4.1.12,6]octadeca-2(18),3,5-trien-15-ol;2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(oxan-4-yl)-2-(1,4-oxazepan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740156
1-[3-[2-[1-[3-[2-(2,3-dimethylpyrrolidin-1-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethyl]-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-3-methoxypropan-1-one;ethane;2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740160
2-(3,3-difluoroazetidin-1-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;2-(2,2-dimethylmorpholin-4-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;ethane
CID 144740174
4-[6-[[6-[[(2S)-1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile
CID 144740192
7-(2-hydroxyethyl)-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]-1,3,18-triazatricyclo[10.4.1.12,6]octadeca-2(18),3,5-trien-15-ol;2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740193

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile (CID 123330806) is 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile is COCC1CCCN1c1nc(Nc2cc(C(F)(F)F)cc(C3CN(c4nc(Nc5cc(C(F)(F)F)cc(CC6CCCN6c6nc(Nc7cc(C(F)(F)F)ccn7)cc(C7(C#N)CCOCC7)n6)n5)cc(C5(C#N)CCOCC5)n4)CC3(F)F)n2)cc(C2CCNCC2)n1.
What is the InChIKey of 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile?
The InChIKey is YQMCIHYIVVXPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65F11N18O3/c1-92-32-42-5-3-17-91(42)55-80-44(36-6-13-76-14-7-36)28-51(87-55)85-50-26-39(62(71,72)73)23-45(79-50)43-31-89(35-59(43,63)64)54-81-46(57(33-74)9-18-93-19-10-57)29-53(86-54)84-49-25-38(61(68,69)70)22-40(78-49)27-41-4-2-16-90(41)56-82-47(58(34-75)11-20-94-21-12-58)30-52(88-56)83-48-24-37(8-15-77-48)60(65,66)67/h8,15,22-26,28-30,36,41-43,76H,2-7,9-14,16-21,27,31-32,35H2,1H3,(H,77,82,83,88)(H,78,81,84,86)(H,79,80,85,87).
What are the key properties of 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile?
4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile has a molecular weight of 1319.30 g/mol, XLogP of 11.21, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-[[1-[4-(4-cyanooxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)-2-pyridinyl]amino]-2-[3,3-difluoro-4-[6-[[2-[2-(methoxymethyl)pyrrolidin-1-yl]-6-piperidin-4-ylpyrimidin-4-yl]amino]-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxane-4-carbonitrile is sourced from PubChem (CID 123330806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).