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

C23H24FN7O2 — CID 66659694

IUPAC5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)C(F)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H24FN7O2/c1-14-12-25-22(29-21(14)26-16-5-8-19-18(11-16)28-23(32)33-19)27-15-3-6-17(7-4-15)31-10-9-30(2)20(24)13-31/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,28,32)(H2,25,26,27,29)
InChIKeyHMVOUPIHPIADOE-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.75
Rot. Bonds5

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

5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659694) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659694
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)C(F)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H24FN7O2/c1-14-12-25-22(29-21(14)26-16-5-8-19-18(11-16)28-23(32)33-19)27-15-3-6-17(7-4-15)31-10-9-30(2)20(24)13-31/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,28,32)(H2,25,26,27,29)
InChIKeyHMVOUPIHPIADOE-UHFFFAOYSA-N
XLogP3.75
TPSA102.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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-5-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659172
5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659693
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
5-[[5-methyl-2-(3,4,5-trimethylanilino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 58071391
5-[[2-(3-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660089
5-[[2-(4-tert-butylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659849
5-[[5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 164577742
4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile
CID 66659632
5-[[2-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659528
5-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66660070
5-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659730

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659694) is 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCN(C)C(F)C3)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HMVOUPIHPIADOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-12-25-22(29-21(14)26-16-5-8-19-18(11-16)28-23(32)33-19)27-15-3-6-17(7-4-15)31-10-9-30(2)20(24)13-31/h3-8,11-12,20H,9-10,13H2,1-2H3,(H,28,32)(H2,25,26,27,29).
What are the key properties of 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 449.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(3-fluoro-4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).