6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine

C27H25F3N8O — CID 121275812

IUPAC6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine
SMILESCc1nn(C)c2cc(-c3cc(Nc4ccc(-c5cnc(C(F)(F)F)[nH]5)cc4)nc(N4CCOCC4)n3)ccc12
InChIInChI=1S/C27H25F3N8O/c1-16-20-8-5-18(13-23(20)37(2)36-16)21-14-24(35-26(34-21)38-9-11-39-12-10-38)32-19-6-3-17(4-7-19)22-15-31-25(33-22)27(28,29)30/h3-8,13-15H,9-12H2,1-2H3,(H,31,33)(H,32,34,35)
InChIKeyQCTSBUOHEOIYQL-UHFFFAOYSA-N
MW534.55 g/mol
LogP5.33
Rot. Bonds5

About 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine

6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine (PubChem CID 121275812) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine
PubChem CID121275812
Molecular FormulaC27H25F3N8O
Molecular Weight534.55 g/mol
Exact Mass534.21
IUPAC Name6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine
SMILESCc1nn(C)c2cc(-c3cc(Nc4ccc(-c5cnc(C(F)(F)F)[nH]5)cc4)nc(N4CCOCC4)n3)ccc12
InChIInChI=1S/C27H25F3N8O/c1-16-20-8-5-18(13-23(20)37(2)36-16)21-14-24(35-26(34-21)38-9-11-39-12-10-38)32-19-6-3-17(4-7-19)22-15-31-25(33-22)27(28,29)30/h3-8,13-15H,9-12H2,1-2H3,(H,31,33)(H,32,34,35)
InChIKeyQCTSBUOHEOIYQL-UHFFFAOYSA-N
XLogP5.33
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
CID 121272367
6-(1,3-dimethylindazol-6-yl)-N-[4-[4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]phenyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272396
4-[4-chloro-6-(1,3-dimethylindazol-6-yl)pyrimidin-2-yl]morpholine
CID 121275852
2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine
CID 129022756
N-(4-chlorophenyl)-6-[1-[3-(dimethylamino)propyl]-3-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine
CID 121272239
N-[6-[3-(2-aminoethyl)-1-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
CID 121272192
1-methyl-N-[6-(1-methyl-3-pentylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]indol-6-amine
CID 146922635
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441
1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
6-[6-(methylamino)-3-pyridinyl]-2-morpholin-4-yl-N-phenylpyrimidin-4-amine
CID 71177854
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
6-methyl-2-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112912347

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine (CID 121275812) is 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine is Cc1nn(C)c2cc(-c3cc(Nc4ccc(-c5cnc(C(F)(F)F)[nH]5)cc4)nc(N4CCOCC4)n3)ccc12.
What is the InChIKey of 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine?
The InChIKey is QCTSBUOHEOIYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c1-16-20-8-5-18(13-23(20)37(2)36-16)21-14-24(35-26(34-21)38-9-11-39-12-10-38)32-19-6-3-17(4-7-19)22-15-31-25(33-22)27(28,29)30/h3-8,13-15H,9-12H2,1-2H3,(H,31,33)(H,32,34,35).
What are the key properties of 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine?
6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine has a molecular weight of 534.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121275812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).