6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

C23H25N9O4 — CID 171524759

IUPAC6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCN(C)C(=O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIInChI=1S/C23H25N9O4/c1-30(2)19(33)12-35-15-4-5-16-18(6-15)36-23(29-16)32-9-13(10-32)17-8-25-22(20(28-17)21(24)34)27-14-7-26-31(3)11-14/h4-8,11,13H,9-10,12H2,1-3H3,(H2,24,34)(H,25,27)
InChIKeyPGGKKUKIKHUWJS-UHFFFAOYSA-N
MW491.51 g/mol
LogP1.26
Rot. Bonds8

About 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide

6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524759) has the molecular formula C23H25N9O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID171524759
Molecular FormulaC23H25N9O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCN(C)C(=O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIInChI=1S/C23H25N9O4/c1-30(2)19(33)12-35-15-4-5-16-18(6-15)36-23(29-16)32-9-13(10-32)17-8-25-22(20(28-17)21(24)34)27-14-7-26-31(3)11-14/h4-8,11,13H,9-10,12H2,1-3H3,(H2,24,34)(H,25,27)
InChIKeyPGGKKUKIKHUWJS-UHFFFAOYSA-N
XLogP1.26
TPSA157.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[1-[6-(3-Hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524798
5-(1-Piperidin-4-ylpyrazol-4-yl)-3-(6-pyrimidin-2-yloxy-1,3-benzoxazol-2-yl)pyridin-2-amine
CID 70690082
3-(6-Phenylmethoxy-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72725039
3-(6-Phenoxy-1,3-benzoxazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 72725161
6-[1-(6-Methyl-1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524627
6-[1-[6-(2-Hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524628
6-[1-(6-Chloro-1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524685
6-[1-[6-(2-Methoxyethoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524710
6-[1-(1,3-Benzoxazol-2-yl)azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524722
MerTK-IN-1
CID 171524736
6-[1-(6-Methoxy-1,3-benzoxazol-2-yl)azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
CID 171524767
2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide
CID 171524780

Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524759) is 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is CN(C)C(=O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1.
What is the InChIKey of 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is PGGKKUKIKHUWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O4/c1-30(2)19(33)12-35-15-4-5-16-18(6-15)36-23(29-16)32-9-13(10-32)17-8-25-22(20(28-17)21(24)34)27-14-7-26-31(3)11-14/h4-8,11,13H,9-10,12H2,1-3H3,(H2,24,34)(H,25,27).
What are the key properties of 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).