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

C23H24FN7O2 — CID 66659693

IUPAC5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H24FN7O2/c1-14-13-25-22(29-21(14)26-16-4-6-20-18(12-16)28-23(32)33-20)27-15-3-5-19(17(24)11-15)31-9-7-30(2)8-10-31/h3-6,11-13H,7-10H2,1-2H3,(H,28,32)(H2,25,26,27,29)
InChIKeyMGVSKTSPJYYSAX-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.60
Rot. Bonds5

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

5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (PubChem CID 66659693) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
PubChem CID66659693
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C23H24FN7O2/c1-14-13-25-22(29-21(14)26-16-4-6-20-18(12-16)28-23(32)33-20)27-15-3-5-19(17(24)11-15)31-9-7-30(2)8-10-31/h3-6,11-13H,7-10H2,1-2H3,(H,28,32)(H2,25,26,27,29)
InChIKeyMGVSKTSPJYYSAX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one (CID 66659693) is 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is MGVSKTSPJYYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-13-25-22(29-21(14)26-16-4-6-20-18(12-16)28-23(32)33-20)27-15-3-5-19(17(24)11-15)31-9-7-30(2)8-10-31/h3-6,11-13H,7-10H2,1-2H3,(H,28,32)(H2,25,26,27,29).
What are the key properties of 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one?
5-[[2-[3-fluoro-4-(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 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66659693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).