7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one

C30H37FN6O3 — CID 68665558

IUPAC7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one
SMILESCOCCN1C(=O)COc2cc(-c3ccccc3Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)ccc21
InChIInChI=1S/C30H37FN6O3/c1-29(2)15-20(16-30(3,4)36-29)33-27-22(31)17-32-28(35-27)34-23-9-7-6-8-21(23)19-10-11-24-25(14-19)40-18-26(38)37(24)12-13-39-5/h6-11,14,17,20,36H,12-13,15-16,18H2,1-5H3,(H2,32,33,34,35)
InChIKeyAJSXMLLQFFKHSP-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.12
Rot. Bonds8

About 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one

7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 68665558) has the molecular formula C30H37FN6O3 and a molecular weight of 548.66 g/mol. Its IUPAC name is 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one
PubChem CID68665558
Molecular FormulaC30H37FN6O3
Molecular Weight548.66 g/mol
Exact Mass548.29
IUPAC Name7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one
SMILESCOCCN1C(=O)COc2cc(-c3ccccc3Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)ccc21
InChIInChI=1S/C30H37FN6O3/c1-29(2)15-20(16-30(3,4)36-29)33-27-22(31)17-32-28(35-27)34-23-9-7-6-8-21(23)19-10-11-24-25(14-19)40-18-26(38)37(24)12-13-39-5/h6-11,14,17,20,36H,12-13,15-16,18H2,1-5H3,(H2,32,33,34,35)
InChIKeyAJSXMLLQFFKHSP-UHFFFAOYSA-N
XLogP5.12
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 68665858
3-[2-[[4-(2-methoxyethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide
CID 68666016
5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-(4H-tetrazolo[5,1-c][1,4]benzoxazin-8-yl)pyrimidine-2,4-diamine
CID 46830077
2-[[4-(2-methoxyethyl)-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-6-phenylpyrimidine-5-carbonitrile
CID 25176115
2-N-(5-amino-4-cyclopropyl-2-fluorophenyl)-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 66683871
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 87535208
1-[5-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2-methyl-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 53239180
1-ethyl-6-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydroquinolin-2-one
CID 68666420
5-fluoro-2-N-[3-(fluoromethyl)-4-(4-sulfanylpiperazin-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 89048685
4-(2-methoxyethyl)-7-propan-2-yl-1,4-benzoxazin-3-one
CID 59333197
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one (CID 68665558) is 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one is COCCN1C(=O)COc2cc(-c3ccccc3Nc3ncc(F)c(NC4CC(C)(C)NC(C)(C)C4)n3)ccc21.
What is the InChIKey of 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is AJSXMLLQFFKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3/c1-29(2)15-20(16-30(3,4)36-29)33-27-22(31)17-32-28(35-27)34-23-9-7-6-8-21(23)19-10-11-24-25(14-19)40-18-26(38)37(24)12-13-39-5/h6-11,14,17,20,36H,12-13,15-16,18H2,1-5H3,(H2,32,33,34,35).
What are the key properties of 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one?
7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 548.66 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-4-(2-methoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 68665558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).