7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C25H24F3N7O2 — CID 68985651

IUPAC7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccnc(Nc4ccc(N5CC6CC5CN6)c(C(F)(F)F)c4)n3)cnc2NC1=O
InChIInChI=1S/C25H24F3N7O2/c1-24(2)22(36)34-21-20(37-24)7-13(10-31-21)18-5-6-29-23(33-18)32-14-3-4-19(17(9-14)25(26,27)28)35-12-15-8-16(35)11-30-15/h3-7,9-10,15-16,30H,8,11-12H2,1-2H3,(H,29,32,33)(H,31,34,36)
InChIKeyIGBOQVVQWZWAQT-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.96
Rot. Bonds4

About 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 68985651) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID68985651
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccnc(Nc4ccc(N5CC6CC5CN6)c(C(F)(F)F)c4)n3)cnc2NC1=O
InChIInChI=1S/C25H24F3N7O2/c1-24(2)22(36)34-21-20(37-24)7-13(10-31-21)18-5-6-29-23(33-18)32-14-3-4-19(17(9-14)25(26,27)28)35-12-15-8-16(35)11-30-15/h3-7,9-10,15-16,30H,8,11-12H2,1-2H3,(H,29,32,33)(H,31,34,36)
InChIKeyIGBOQVVQWZWAQT-UHFFFAOYSA-N
XLogP3.96
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

7-[2-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68985177
7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68984008
2,2-dimethyl-7-[2-[3-methyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68984869
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68989504
4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68983892
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68989371
4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68985183
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
CID 164615854
4-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 164836748
4-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
CID 68984804
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 68985651) is 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2cc(-c3ccnc(Nc4ccc(N5CC6CC5CN6)c(C(F)(F)F)c4)n3)cnc2NC1=O.
What is the InChIKey of 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is IGBOQVVQWZWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-24(2)22(36)34-21-20(37-24)7-13(10-31-21)18-5-6-29-23(33-18)32-14-3-4-19(17(9-14)25(26,27)28)35-12-15-8-16(35)11-30-15/h3-7,9-10,15-16,30H,8,11-12H2,1-2H3,(H,29,32,33)(H,31,34,36).
What are the key properties of 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 511.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 68985651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).