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

C23H17FN6O2 — CID 46851108

IUPAC5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H17FN6O2/c1-13-11-26-22(28-15-4-6-18(24)17(9-15)14-3-2-8-25-12-14)30-21(13)27-16-5-7-20-19(10-16)29-23(31)32-20/h2-12H,1H3,(H,29,31)(H2,26,27,28,30)
InChIKeyPPKGUFKUMZPZIR-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.91
Rot. Bonds5

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

5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 46851108) has the molecular formula C23H17FN6O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID46851108
Molecular FormulaC23H17FN6O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H17FN6O2/c1-13-11-26-22(28-15-4-6-18(24)17(9-15)14-3-2-8-25-12-14)30-21(13)27-16-5-7-20-19(10-16)29-23(31)32-20/h2-12H,1H3,(H,29,31)(H2,26,27,28,30)
InChIKeyPPKGUFKUMZPZIR-UHFFFAOYSA-N
XLogP4.91
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 46851108) is 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(F)c(-c3cccnc3)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is PPKGUFKUMZPZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2/c1-13-11-26-22(28-15-4-6-18(24)17(9-15)14-3-2-8-25-12-14)30-21(13)27-16-5-7-20-19(10-16)29-23(31)32-20/h2-12H,1H3,(H,29,31)(H2,26,27,28,30).
What are the key properties of 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 428.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluoro-3-pyridin-3-ylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46851108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).