2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one

C20H14F3N7O2 — CID 66556732

IUPAC2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(F)(F)O5)n3)cc21
InChIInChI=1S/C20H14F3N7O2/c1-30-15-7-12(3-2-10(15)8-25-30)27-19-24-9-13(21)17(29-19)26-11-4-5-16-14(6-11)28-18(31)20(22,23)32-16/h2-9H,1H3,(H,28,31)(H2,24,26,27,29)
InChIKeyLYVOZDYYRMUOHC-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.91
Rot. Bonds4

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

2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 66556732) has the molecular formula C20H14F3N7O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID66556732
Molecular FormulaC20H14F3N7O2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESCn1ncc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(F)(F)O5)n3)cc21
InChIInChI=1S/C20H14F3N7O2/c1-30-15-7-12(3-2-10(15)8-25-30)27-19-24-9-13(21)17(29-19)26-11-4-5-16-14(6-11)28-18(31)20(22,23)32-16/h2-9H,1H3,(H,28,31)(H2,24,26,27,29)
InChIKeyLYVOZDYYRMUOHC-UHFFFAOYSA-N
XLogP3.91
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277541
6-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66555895
6-[[5-fluoro-2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 53234353
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
3-[6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]-N-methylpropanamide
CID 67277871
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405686
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 71125166

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (CID 66556732) is 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is Cn1ncc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(F)(F)O5)n3)cc21.
What is the InChIKey of 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is LYVOZDYYRMUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N7O2/c1-30-15-7-12(3-2-10(15)8-25-30)27-19-24-9-13(21)17(29-19)26-11-4-5-16-14(6-11)28-18(31)20(22,23)32-16/h2-9H,1H3,(H,28,31)(H2,24,26,27,29).
What are the key properties of 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 441.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66556732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).