2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide

C22H23N9O3 — CID 171524780

IUPAC2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIInChI=1S/C22H23N9O3/c1-29(2)21(33)12-4-5-15-17(6-12)34-22(28-15)31-9-13(10-31)16-8-24-20(18(27-16)19(23)32)26-14-7-25-30(3)11-14/h4-8,11,13H,9-10H2,1-3H3,(H2,23,32)(H,24,26)
InChIKeyQYEQKPCMZHAMJX-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.50
Rot. Bonds6

About 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide

2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide (PubChem CID 171524780) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide
PubChem CID171524780
Molecular FormulaC22H23N9O3
Molecular Weight461.49 g/mol
Exact Mass461.19
IUPAC Name2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide
SMILESCN(C)C(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIInChI=1S/C22H23N9O3/c1-29(2)21(33)12-4-5-15-17(6-12)34-22(28-15)31-9-13(10-31)16-8-24-20(18(27-16)19(23)32)26-14-7-25-30(3)11-14/h4-8,11,13H,9-10H2,1-3H3,(H2,23,32)(H,24,26)
InChIKeyQYEQKPCMZHAMJX-UHFFFAOYSA-N
XLogP1.50
TPSA148.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 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) is 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide is CN(C)C(=O)c1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1.
What is the InChIKey of 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is QYEQKPCMZHAMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-29(2)21(33)12-4-5-15-17(6-12)34-22(28-15)31-9-13(10-31)16-8-24-20(18(27-16)19(23)32)26-14-7-25-30(3)11-14/h4-8,11,13H,9-10H2,1-3H3,(H2,23,32)(H,24,26).
What are the key properties of 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide?
2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-carbamoyl-5-[(1-methylpyrazol-4-yl)amino]pyrazin-2-yl]azetidin-1-yl]-N,N-dimethyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 171524780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).