5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one

C19H19N5O2 — CID 86694287

IUPAC5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CC(Nc3nc4ccccc4o3)C2)c2nccnc21
InChIInChI=1S/C19H19N5O2/c1-19(2)15-16(21-8-7-20-15)24(17(19)25)12-9-11(10-12)22-18-23-13-5-3-4-6-14(13)26-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeyQGZATBXRPPJNHZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.89
Rot. Bonds3

About 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one

5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one (PubChem CID 86694287) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one
PubChem CID86694287
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one
SMILESCC1(C)C(=O)N(C2CC(Nc3nc4ccccc4o3)C2)c2nccnc21
InChIInChI=1S/C19H19N5O2/c1-19(2)15-16(21-8-7-20-15)24(17(19)25)12-9-11(10-12)22-18-23-13-5-3-4-6-14(13)26-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeyQGZATBXRPPJNHZ-UHFFFAOYSA-N
XLogP2.89
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one?
The IUPAC name of 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one (CID 86694287) is 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one.
What is the SMILES notation for 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one?
The canonical SMILES for 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one is CC1(C)C(=O)N(C2CC(Nc3nc4ccccc4o3)C2)c2nccnc21.
What is the InChIKey of 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one?
The InChIKey is QGZATBXRPPJNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-19(2)15-16(21-8-7-20-15)24(17(19)25)12-9-11(10-12)22-18-23-13-5-3-4-6-14(13)26-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one?
5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one has a molecular weight of 349.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzoxazol-2-ylamino)cyclobutyl]-7,7-dimethylpyrrolo[2,3-b]pyrazin-6-one is sourced from PubChem (CID 86694287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).