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

C22H20FN7O2 — CID 67277541

IUPAC6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCn1cc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)n3)cc2n1
InChIInChI=1S/C22H20FN7O2/c1-22(2)20(31)27-17-9-13(6-7-18(17)32-22)25-19-15(23)10-24-21(28-19)26-14-5-4-12-11-30(3)29-16(12)8-14/h4-11H,1-3H3,(H,27,31)(H2,24,25,26,28)
InChIKeyOKTAWQNTDCFDAR-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.10
Rot. Bonds4

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

6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 67277541) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID67277541
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCn1cc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)n3)cc2n1
InChIInChI=1S/C22H20FN7O2/c1-22(2)20(31)27-17-9-13(6-7-18(17)32-22)25-19-15(23)10-24-21(28-19)26-14-5-4-12-11-30(3)29-16(12)8-14/h4-11H,1-3H3,(H,27,31)(H2,24,25,26,28)
InChIKeyOKTAWQNTDCFDAR-UHFFFAOYSA-N
XLogP4.10
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[[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-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
2,2-difluoro-6-[[5-fluoro-2-[(1-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 66556732
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912
6-[[5-fluoro-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58277234

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 67277541) is 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is Cn1cc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)n3)cc2n1.
What is the InChIKey of 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OKTAWQNTDCFDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-22(2)20(31)27-17-9-13(6-7-18(17)32-22)25-19-15(23)10-24-21(28-19)26-14-5-4-12-11-30(3)29-16(12)8-14/h4-11H,1-3H3,(H,27,31)(H2,24,25,26,28).
What are the key properties of 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 433.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[(2-methylindazol-6-yl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).