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

C21H18FN7O2 — CID 87336217

IUPAC6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(N(c3ccc4cn[nH]c4c3)c3nc(N)ncc3F)cc2NC1=O
InChIInChI=1S/C21H18FN7O2/c1-21(2)19(30)26-16-8-13(5-6-17(16)31-21)29(18-14(22)10-24-20(23)27-18)12-4-3-11-9-25-28-15(11)7-12/h3-10H,1-2H3,(H,25,28)(H,26,30)(H2,23,24,27)
InChIKeyJXVYQUPMEHQDQJ-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.65
Rot. Bonds3

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

6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 87336217) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID87336217
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(N(c3ccc4cn[nH]c4c3)c3nc(N)ncc3F)cc2NC1=O
InChIInChI=1S/C21H18FN7O2/c1-21(2)19(30)26-16-8-13(5-6-17(16)31-21)29(18-14(22)10-24-20(23)27-18)12-4-3-11-9-25-28-15(11)7-12/h3-10H,1-2H3,(H,25,28)(H,26,30)(H2,23,24,27)
InChIKeyJXVYQUPMEHQDQJ-UHFFFAOYSA-N
XLogP3.65
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 87336217) is 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(N(c3ccc4cn[nH]c4c3)c3nc(N)ncc3F)cc2NC1=O.
What is the InChIKey of 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JXVYQUPMEHQDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-21(2)19(30)26-16-8-13(5-6-17(16)31-21)29(18-14(22)10-24-20(23)27-18)12-4-3-11-9-25-28-15(11)7-12/h3-10H,1-2H3,(H,25,28)(H,26,30)(H2,23,24,27).
What are the key properties of 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 419.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-5-fluoropyrimidin-4-yl)-(1H-indazol-6-yl)amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 87336217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).