N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine

C23H16F3N5O — CID 58829815

IUPACN-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine
SMILESCNc1ncc2cc(-c3cc(-c4nc5cc(C(F)(F)F)ccc5o4)ccc3C)cnc2n1
InChIInChI=1S/C23H16F3N5O/c1-12-3-4-13(21-30-18-9-16(23(24,25)26)5-6-19(18)32-21)8-17(12)14-7-15-11-29-22(27-2)31-20(15)28-10-14/h3-11H,1-2H3,(H,27,28,29,31)
InChIKeyLUPXGNPZCPGXSU-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.87
Rot. Bonds3

About N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine

N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 58829815) has the molecular formula C23H16F3N5O and a molecular weight of 435.41 g/mol. Its IUPAC name is N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine
PubChem CID58829815
Molecular FormulaC23H16F3N5O
Molecular Weight435.41 g/mol
Exact Mass435.13
IUPAC NameN-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine
SMILESCNc1ncc2cc(-c3cc(-c4nc5cc(C(F)(F)F)ccc5o4)ccc3C)cnc2n1
InChIInChI=1S/C23H16F3N5O/c1-12-3-4-13(21-30-18-9-16(23(24,25)26)5-6-19(18)32-21)8-17(12)14-7-15-11-29-22(27-2)31-20(15)28-10-14/h3-11H,1-2H3,(H,27,28,29,31)
InChIKeyLUPXGNPZCPGXSU-UHFFFAOYSA-N
XLogP5.87
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
N-[2-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 58829989
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-N-[3-(2-morpholin-4-ylethylcarbamoyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829298
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]morpholine-4-carboxamide
CID 166705219
N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]formamide
CID 155262791
N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 155253604
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
4-methoxy-N-methyl-3-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]aniline
CID 142897919
2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]sulfamoyl]benzoic acid
CID 142685055
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028242

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine (CID 58829815) is N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine is CNc1ncc2cc(-c3cc(-c4nc5cc(C(F)(F)F)ccc5o4)ccc3C)cnc2n1.
What is the InChIKey of N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is LUPXGNPZCPGXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O/c1-12-3-4-13(21-30-18-9-16(23(24,25)26)5-6-19(18)32-21)8-17(12)14-7-15-11-29-22(27-2)31-20(15)28-10-14/h3-11H,1-2H3,(H,27,28,29,31).
What are the key properties of N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine?
N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 435.41 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 58829815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).