5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

C17H13FN6O2 — CID 58071392

IUPAC5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)nc1
InChIInChI=1S/C17H13FN6O2/c1-9-2-5-14(19-7-9)23-16-20-8-11(18)15(24-16)21-10-3-4-13-12(6-10)22-17(25)26-13/h2-8H,1H3,(H,22,25)(H2,19,20,21,23,24)
InChIKeyFWTJHUGRLRFGTN-UHFFFAOYSA-N
MW352.33 g/mol
LogP3.24
Rot. Bonds4

About 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one

5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 58071392) has the molecular formula C17H13FN6O2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID58071392
Molecular FormulaC17H13FN6O2
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)nc1
InChIInChI=1S/C17H13FN6O2/c1-9-2-5-14(19-7-9)23-16-20-8-11(18)15(24-16)21-10-3-4-13-12(6-10)22-17(25)26-13/h2-8H,1H3,(H,22,25)(H2,19,20,21,23,24)
InChIKeyFWTJHUGRLRFGTN-UHFFFAOYSA-N
XLogP3.24
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[[5-methyl-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 67144930
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[5-fluoro-2-(3-methoxy-4,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713580
5-[[2-[3-(difluoromethyl)-4-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713484
N-cyclopropyl-N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]formamide
CID 87120368
5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
N-[4-[[5-fluoro-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-propylformamide
CID 87120377
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[5-fluoro-2-[(6-morpholin-2-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 46852569
5-[[5-chloro-2-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;2,2,2-trifluoroacetic acid
CID 56655409
5-[[2-(4-fluoro-3-hydroxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713661
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-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 58071392) is 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1ccc(Nc2ncc(F)c(Nc3ccc4oc(=O)[nH]c4c3)n2)nc1.
What is the InChIKey of 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is FWTJHUGRLRFGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2/c1-9-2-5-14(19-7-9)23-16-20-8-11(18)15(24-16)21-10-3-4-13-12(6-10)22-17(25)26-13/h2-8H,1H3,(H,22,25)(H2,19,20,21,23,24).
What are the key properties of 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 352.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 58071392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).