6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C21H18FN7O2 — CID 67278272

IUPAC6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc5cn[nH]c5c4)n3)cc2NC1=O
InChIInChI=1S/C21H18FN7O2/c1-21(2)19(30)27-16-8-13(5-6-17(16)31-21)26-20-23-10-14(22)18(28-20)25-12-4-3-11-9-24-29-15(11)7-12/h3-10H,1-2H3,(H,24,29)(H,27,30)(H2,23,25,26,28)
InChIKeyKYHOXRIAPFLMRG-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.09
Rot. Bonds4

About 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 67278272) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID67278272
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc5cn[nH]c5c4)n3)cc2NC1=O
InChIInChI=1S/C21H18FN7O2/c1-21(2)19(30)27-16-8-13(5-6-17(16)31-21)26-20-23-10-14(22)18(28-20)25-12-4-3-11-9-24-29-15(11)7-12/h3-10H,1-2H3,(H,24,29)(H,27,30)(H2,23,25,26,28)
InChIKeyKYHOXRIAPFLMRG-UHFFFAOYSA-N
XLogP4.09
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 67278272) is 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(Nc3ncc(F)c(Nc4ccc5cn[nH]c5c4)n3)cc2NC1=O.
What is the InChIKey of 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is KYHOXRIAPFLMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-21(2)19(30)27-16-8-13(5-6-17(16)31-21)26-20-23-10-14(22)18(28-20)25-12-4-3-11-9-24-29-15(11)7-12/h3-10H,1-2H3,(H,24,29)(H,27,30)(H2,23,25,26,28).
What are the key properties of 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 419.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(1H-indazol-6-ylamino)pyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67278272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).