3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C23H17FN6O2 — CID 175758087

IUPAC3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C23H17FN6O2/c1-14-12-26-22(27-16-8-9-18(24)17(11-16)15-5-4-10-25-13-15)28-21(14)29-30-19-6-2-3-7-20(19)32-23(30)31/h2-13H,1H3,(H2,26,27,28,29)
InChIKeyMJAPCAZGMDJKRJ-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.51
Rot. Bonds5

About 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175758087) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
PubChem CID175758087
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nn1c(=O)oc2ccccc21
InChIInChI=1S/C23H17FN6O2/c1-14-12-26-22(27-16-8-9-18(24)17(11-16)15-5-4-10-25-13-15)28-21(14)29-30-19-6-2-3-7-20(19)32-23(30)31/h2-13H,1H3,(H2,26,27,28,29)
InChIKeyMJAPCAZGMDJKRJ-UHFFFAOYSA-N
XLogP4.51
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[2-(3-fluoro-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758091
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758109
3-[[5-methyl-2-[(1-methyl-2-oxo-3H-benzimidazol-5-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757928
3-[[2-[3-chloro-4-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 175758139
3-[[5-methyl-2-[(2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758252
3-[[2-[[6-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175758261
3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757976
[5-[[2-(3-methoxy-4-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
CID 140880093
3-[[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757953
3-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-7-methyl-1,3-benzoxazol-2-one
CID 175757925
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
N-[3-[[5-methyl-4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659717

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175758087) is 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
The InChIKey is MJAPCAZGMDJKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-14-12-26-22(27-16-8-9-18(24)17(11-16)15-5-4-10-25-13-15)28-21(14)29-30-19-6-2-3-7-20(19)32-23(30)31/h2-13H,1H3,(H2,26,27,28,29).
What are the key properties of 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?
3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 428.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175758087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).