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

C66H86F9N15O6 — CID 144740156

IUPACethane;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
SMILESCC.COCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1.FC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3CCCOCC3)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2
InChIInChI=1S/C23H30F3N5O2.C21H26F3N5O2.C20H24F3N5O2.C2H6/c24-23(25,26)17-7-9-27-20(11-17)29-21-12-19-16(8-10-32)4-2-1-3-15-5-6-18(33)14-31(13-15)22(28-19)30-21;1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;21-20(22,23)15-2-5-24-17(12-15)26-18-13-16(14-3-9-30-10-4-14)25-19(27-18)28-6-1-8-29-11-7-28;1-2/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);2,5,12-14H,1,3-4,6-11H2,(H,24,25,26,27);1-2H3
InChIKeyRLECGSQKKVQQSD-UHFFFAOYSA-N
MW1356.49 g/mol
LogP13.18
Rot. Bonds14

About 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

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 (PubChem CID 144740156) has the molecular formula C66H86F9N15O6 and a molecular weight of 1356.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID144740156
Molecular FormulaC66H86F9N15O6
Molecular Weight1356.49 g/mol
Exact Mass1355.67
IUPAC Nameethane;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
SMILESCC.COCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1.FC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3CCCOCC3)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2
InChIInChI=1S/C23H30F3N5O2.C21H26F3N5O2.C20H24F3N5O2.C2H6/c24-23(25,26)17-7-9-27-20(11-17)29-21-12-19-16(8-10-32)4-2-1-3-15-5-6-18(33)14-31(13-15)22(28-19)30-21;1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;21-20(22,23)15-2-5-24-17(12-15)26-18-13-16(14-3-9-30-10-4-14)25-19(27-18)28-6-1-8-29-11-7-28;1-2/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);2,5,12-14H,1,3-4,6-11H2,(H,24,25,26,27);1-2H3
InChIKeyRLECGSQKKVQQSD-UHFFFAOYSA-N
XLogP13.18
TPSA239.20 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.49
LogP ≤ 513.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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-(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
8-[(3R)-oxolan-3-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-4-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 87869773
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
6-(1-methylpiperidin-4-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685354
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
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
4-(Difluoromethyl)-5-[2-(3-oxa-6-azabicyclo[3.2.2]nonan-6-yl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine
CID 132156079
5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 135188693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COCC1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1.FC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3CCCOCC3)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2.
What is the InChIKey of 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?
The InChIKey is RLECGSQKKVQQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2.C21H26F3N5O2.C20H24F3N5O2.C2H6/c24-23(25,26)17-7-9-27-20(11-17)29-21-12-19-16(8-10-32)4-2-1-3-15-5-6-18(33)14-31(13-15)22(28-19)30-21;1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;21-20(22,23)15-2-5-24-17(12-15)26-18-13-16(14-3-9-30-10-4-14)25-19(27-18)28-6-1-8-29-11-7-28;1-2/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);2,5,12-14H,1,3-4,6-11H2,(H,24,25,26,27);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1356.49 g/mol, XLogP of 13.18, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144740156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).