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

C23H26N8O4 — CID 171524736

IUPAC6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C23H26N8O4/c1-23(2,33)12-34-15-4-5-16-18(6-15)35-22(29-16)31-9-13(10-31)17-8-25-21(19(28-17)20(24)32)27-14-7-26-30(3)11-14/h4-8,11,13,33H,9-10,12H2,1-3H3,(H2,24,32)(H,25,27)
InChIKeyRVQUYXMISPBXLS-UHFFFAOYSA-N
MW478.51 g/mol
LogP1.95
Rot. Bonds8

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

6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524736) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID171524736
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C23H26N8O4/c1-23(2,33)12-34-15-4-5-16-18(6-15)35-22(29-16)31-9-13(10-31)17-8-25-21(19(28-17)20(24)32)27-14-7-26-30(3)11-14/h4-8,11,13,33H,9-10,12H2,1-3H3,(H2,24,32)(H,25,27)
InChIKeyRVQUYXMISPBXLS-UHFFFAOYSA-N
XLogP1.95
TPSA157.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(2-hydroxy-2-methylpropoxy)-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-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524736) is 6-[1-[6-(2-hydroxy-2-methylpropoxy)-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-hydroxy-2-methylpropoxy)-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-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1.
What is the InChIKey of 6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is RVQUYXMISPBXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-23(2,33)12-34-15-4-5-16-18(6-15)35-22(29-16)31-9-13(10-31)17-8-25-21(19(28-17)20(24)32)27-14-7-26-30(3)11-14/h4-8,11,13,33H,9-10,12H2,1-3H3,(H2,24,32)(H,25,27).
What are the key properties of 6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(2-hydroxy-2-methylpropoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).