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

C23H26N8O3 — CID 171524628

IUPAC6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(CC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C23H26N8O3/c1-23(2,33)7-13-4-5-16-18(6-13)34-22(29-16)31-10-14(11-31)17-9-25-21(19(28-17)20(24)32)27-15-8-26-30(3)12-15/h4-6,8-9,12,14,33H,7,10-11H2,1-3H3,(H2,24,32)(H,25,27)
InChIKeyMPQVGNKAWYYHBE-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.11
Rot. Bonds7

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

6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (PubChem CID 171524628) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 6-[1-[6-(2-hydroxy-2-methylpropyl)-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-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
PubChem CID171524628
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide
SMILESCn1cc(Nc2ncc(C3CN(c4nc5ccc(CC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIInChI=1S/C23H26N8O3/c1-23(2,33)7-13-4-5-16-18(6-13)34-22(29-16)31-10-14(11-31)17-9-25-21(19(28-17)20(24)32)27-15-8-26-30(3)12-15/h4-6,8-9,12,14,33H,7,10-11H2,1-3H3,(H2,24,32)(H,25,27)
InChIKeyMPQVGNKAWYYHBE-UHFFFAOYSA-N
XLogP2.11
TPSA148.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(2-hydroxy-2-methylpropyl)-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-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide (CID 171524628) is 6-[1-[6-(2-hydroxy-2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is Cn1cc(Nc2ncc(C3CN(c4nc5ccc(CC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1.
What is the InChIKey of 6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
The InChIKey is MPQVGNKAWYYHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-23(2,33)7-13-4-5-16-18(6-13)34-22(29-16)31-10-14(11-31)17-9-25-21(19(28-17)20(24)32)27-15-8-26-30(3)12-15/h4-6,8-9,12,14,33H,7,10-11H2,1-3H3,(H2,24,32)(H,25,27).
What are the key properties of 6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide?
6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-yl]azetidin-3-yl]-3-[(1-methylpyrazol-4-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 171524628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).