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

C22H18FN7O2 — CID 11626161

IUPAC2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nc(Nc4ccc5cn[nH]c5c4)ncc3F)ccc2OC1C1CC1
InChIInChI=1S/C22H18FN7O2/c23-15-10-24-22(27-14-4-3-12-9-25-30-16(12)7-14)29-20(15)26-13-5-6-18-17(8-13)28-21(31)19(32-18)11-1-2-11/h3-11,19H,1-2H2,(H,25,30)(H,28,31)(H2,24,26,27,29)
InChIKeyWIGZGUOMFGRPFD-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.09
Rot. Bonds5

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

2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 11626161) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID11626161
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nc(Nc4ccc5cn[nH]c5c4)ncc3F)ccc2OC1C1CC1
InChIInChI=1S/C22H18FN7O2/c23-15-10-24-22(27-14-4-3-12-9-25-30-16(12)7-14)29-20(15)26-13-5-6-18-17(8-13)28-21(31)19(32-18)11-1-2-11/h3-11,19H,1-2H2,(H,25,30)(H,28,31)(H2,24,26,27,29)
InChIKeyWIGZGUOMFGRPFD-UHFFFAOYSA-N
XLogP4.09
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (CID 11626161) is 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(Nc3nc(Nc4ccc5cn[nH]c5c4)ncc3F)ccc2OC1C1CC1.
What is the InChIKey of 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is WIGZGUOMFGRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c23-15-10-24-22(27-14-4-3-12-9-25-30-16(12)7-14)29-20(15)26-13-5-6-18-17(8-13)28-21(31)19(32-18)11-1-2-11/h3-11,19H,1-2H2,(H,25,30)(H,28,31)(H2,24,26,27,29).
What are the key properties of 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 431.43 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).