1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone

C22H24F3N5O2 — CID 59518889

IUPAC1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2C[C@@H](C1)c1cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc12
InChIInChI=1S/C22H24F3N5O2/c1-32-11-19(31)30-9-12-6-13(10-30)17-7-15(4-5-16(12)17)28-21-26-8-18(22(23,24)25)20(29-21)27-14-2-3-14/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H2,26,27,28,29)/t12-,13+/m1/s1
InChIKeyIJCANCPXTVRUMD-OLZOCXBDSA-N
MW447.46 g/mol
LogP3.87
Rot. Bonds6

About 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone

1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone (PubChem CID 59518889) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
PubChem CID59518889
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2C[C@@H](C1)c1cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc12
InChIInChI=1S/C22H24F3N5O2/c1-32-11-19(31)30-9-12-6-13(10-30)17-7-15(4-5-16(12)17)28-21-26-8-18(22(23,24)25)20(29-21)27-14-2-3-14/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H2,26,27,28,29)/t12-,13+/m1/s1
InChIKeyIJCANCPXTVRUMD-OLZOCXBDSA-N
XLogP3.87
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone with MolForge

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Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
N-((1R,2R)-2-{5-Chloro-2-[3-(2-methoxy-ethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-2,2,2-trifluoro-acetamide
CID 56663172
US10266549, Example 332
CID 118906014
US10266549, Example 308
CID 118906047
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 169102745
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 169102746
1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 169102750
(2R)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 169102758
(2S)-1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropan-1-one
CID 169102803
1-[5-[[4-[(4-Aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxyethanone
CID 169102817
1-[5-[[4-[(4-Aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 172454522
2-methoxy-N-[1-[4-(4-methylanilino)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 134797071

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone (CID 59518889) is 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2C[C@@H](C1)c1cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc12.
What is the InChIKey of 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
The InChIKey is IJCANCPXTVRUMD-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-32-11-19(31)30-9-12-6-13(10-30)17-7-15(4-5-16(12)17)28-21-26-8-18(22(23,24)25)20(29-21)27-14-2-3-14/h4-5,7-8,12-14H,2-3,6,9-11H2,1H3,(H2,26,27,28,29)/t12-,13+/m1/s1.
What are the key properties of 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone?
1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone has a molecular weight of 447.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone is sourced from PubChem (CID 59518889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).