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

C44H54F6N10O4 — CID 144740193

IUPAC7-(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
SMILESFC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3C4CCC3COC4)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2
InChIInChI=1S/C23H30F3N5O2.C21H24F3N5O2/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;22-21(23,24)14-3-6-25-18(9-14)27-19-10-17(13-4-7-30-8-5-13)26-20(28-19)29-15-1-2-16(29)12-31-11-15/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);3,6,9-10,13,15-16H,1-2,4-5,7-8,11-12H2,(H,25,26,27,28)
InChIKeyNISIPNPSDLMKBD-UHFFFAOYSA-N
MW900.97 g/mol
LogP8.15
Rot. Bonds8

About 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

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 (PubChem CID 144740193) has the molecular formula C44H54F6N10O4 and a molecular weight of 900.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID144740193
Molecular FormulaC44H54F6N10O4
Molecular Weight900.97 g/mol
Exact Mass900.42
IUPAC Name7-(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
SMILESFC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3C4CCC3COC4)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2
InChIInChI=1S/C23H30F3N5O2.C21H24F3N5O2/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;22-21(23,24)14-3-6-25-18(9-14)27-19-10-17(13-4-7-30-8-5-13)26-20(28-19)29-15-1-2-16(29)12-31-11-15/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);3,6,9-10,13,15-16H,1-2,4-5,7-8,11-12H2,(H,25,26,27,28)
InChIKeyNISIPNPSDLMKBD-UHFFFAOYSA-N
XLogP8.15
TPSA166.80 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

[(2S)-1-[7-[3-(trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol
CID 58972668
[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
[1-[7-[3-(Trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol
CID 72478093
Bis(5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine);hydrate
CID 87173418
[(2S)-1-[7-[3-(trifluoromethyl)pyridin-2-yl]-4-[[5-(trifluoromethyl)pyridin-2-yl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 87869365
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
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
4-(Difluoromethyl)-5-[2-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-yl]pyridin-2-amine
CID 121334415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1ccnc(Nc2cc(C3CCOCC3)nc(N3C4CCC3COC4)n2)c1.OCCC1CCCCC2CCC(O)CN(C2)c2nc(Nc3cc(C(F)(F)F)ccn3)cc1n2.
What is the InChIKey of 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?
The InChIKey is NISIPNPSDLMKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2.C21H24F3N5O2/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;22-21(23,24)14-3-6-25-18(9-14)27-19-10-17(13-4-7-30-8-5-13)26-20(28-19)29-15-1-2-16(29)12-31-11-15/h7,9,11-12,15-16,18,32-33H,1-6,8,10,13-14H2,(H,27,28,29,30);3,6,9-10,13,15-16H,1-2,4-5,7-8,11-12H2,(H,25,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 900.97 g/mol, XLogP of 8.15, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144740193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).