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

C25H22F3N9O — CID 121272367

IUPAC6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
SMILESCn1ncc2ccc(-c3cc(Nc4ccc(-c5n[nH]c(C(F)(F)F)n5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C25H22F3N9O/c1-36-20-12-16(2-3-17(20)14-29-36)19-13-21(32-24(31-19)37-8-10-38-11-9-37)30-18-6-4-15(5-7-18)22-33-23(35-34-22)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKeyKBMYTXYTJDMHHT-UHFFFAOYSA-N
MW521.51 g/mol
LogP4.41
Rot. Bonds5

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

6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine (PubChem CID 121272367) has the molecular formula C25H22F3N9O and a molecular weight of 521.51 g/mol. Its IUPAC name is 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
PubChem CID121272367
Molecular FormulaC25H22F3N9O
Molecular Weight521.51 g/mol
Exact Mass521.19
IUPAC Name6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine
SMILESCn1ncc2ccc(-c3cc(Nc4ccc(-c5n[nH]c(C(F)(F)F)n5)cc4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C25H22F3N9O/c1-36-20-12-16(2-3-17(20)14-29-36)19-13-21(32-24(31-19)37-8-10-38-11-9-37)30-18-6-4-15(5-7-18)22-33-23(35-34-22)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKeyKBMYTXYTJDMHHT-UHFFFAOYSA-N
XLogP4.41
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 159215910
N-ethyl-4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzamide
CID 121275797
3-methyl-1-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]butan-1-one
CID 160707838
6-(1,3-dimethylindazol-6-yl)-2-morpholin-4-yl-N-[4-[2-(trifluoromethyl)-1H-imidazol-5-yl]phenyl]pyrimidin-4-amine
CID 121275812
methyl 4-[[6-(1-methylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276049
tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
CID 121272392
N-(4-chlorophenyl)-6-(1-methylpyrazolo[4,5-b]pyridin-6-yl)-2-morpholin-4-ylpyrimidin-4-amine
CID 121272441
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
4-[[2-morpholin-4-yl-6-[3-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]pyrimidin-4-yl]amino]benzoic acid
CID 121275994
methyl 4-[[6-(1-cyclopropylindazol-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]benzoate
CID 121276037
6-methyl-2-morpholin-4-yl-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112912347
N-[6-[3-(2-aminoethyl)-1-methylindazol-6-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
CID 121272192

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine?
The IUPAC name of 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) is 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine is Cn1ncc2ccc(-c3cc(Nc4ccc(-c5n[nH]c(C(F)(F)F)n5)cc4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine?
The InChIKey is KBMYTXYTJDMHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O/c1-36-20-12-16(2-3-17(20)14-29-36)19-13-21(32-24(31-19)37-8-10-38-11-9-37)30-18-6-4-15(5-7-18)22-33-23(35-34-22)25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,30,31,32)(H,33,34,35).
What are the key properties of 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine?
6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine has a molecular weight of 521.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylindazol-6-yl)-2-morpholin-4-yl-N-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121272367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).