5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

C24H25F3N8O2 — CID 175757989

IUPAC5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1=CNC(Nc2cnc(N3C[C@@H]4C[C@H]3CN4C)c(C(F)(F)F)c2)=NC1(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C24H25F3N8O2/c1-12-8-30-21(33-23(12,28)13-3-4-19-18(5-13)32-22(36)37-19)31-14-6-17(24(25,26)27)20(29-9-14)35-11-15-7-16(35)10-34(15)2/h3-6,8-9,15-16H,7,10-11,28H2,1-2H3,(H,32,36)(H2,30,31,33)/t15-,16-,23?/m0/s1
InChIKeyMTIMGCZTTDXLKV-XCUTYXLRSA-N
MW514.51 g/mol
LogP2.51
Rot. Bonds3

About 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one

5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 175757989) has the molecular formula C24H25F3N8O2 and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
PubChem CID175757989
Molecular FormulaC24H25F3N8O2
Molecular Weight514.51 g/mol
Exact Mass514.21
IUPAC Name5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
SMILESCC1=CNC(Nc2cnc(N3C[C@@H]4C[C@H]3CN4C)c(C(F)(F)F)c2)=NC1(N)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C24H25F3N8O2/c1-12-8-30-21(33-23(12,28)13-3-4-19-18(5-13)32-22(36)37-19)31-14-6-17(24(25,26)27)20(29-9-14)35-11-15-7-16(35)10-34(15)2/h3-6,8-9,15-16H,7,10-11,28H2,1-2H3,(H,32,36)(H2,30,31,33)/t15-,16-,23?/m0/s1
InChIKeyMTIMGCZTTDXLKV-XCUTYXLRSA-N
XLogP2.51
TPSA127.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 175757944
5-[4-amino-5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 175757965
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
5-[(1,5-dimethylpyrrolidin-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 81466348
4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine
CID 175757569
5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659694
1-methyl-4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 66659844
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
5-[(1,2,5-trimethylpiperidin-4-yl)amino]-3H-1,3-benzoxazol-2-one
CID 43741600
5-[[2-amino-6-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]phenyl]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 175374825
5-[[2-[4-chloro-3-(3,4,5-trimethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659264
N-cyclopropyl-4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(trifluoromethyl)benzamide
CID 66713473

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one (CID 175757989) is 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is CC1=CNC(Nc2cnc(N3C[C@@H]4C[C@H]3CN4C)c(C(F)(F)F)c2)=NC1(N)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MTIMGCZTTDXLKV-XCUTYXLRSA-N. The full InChI is InChI=1S/C24H25F3N8O2/c1-12-8-30-21(33-23(12,28)13-3-4-19-18(5-13)32-22(36)37-19)31-14-6-17(24(25,26)27)20(29-9-14)35-11-15-7-16(35)10-34(15)2/h3-6,8-9,15-16H,7,10-11,28H2,1-2H3,(H,32,36)(H2,30,31,33)/t15-,16-,23?/m0/s1.
What are the key properties of 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one?
5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 514.51 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-methyl-2-[[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).