3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide

C24H26N6O3 — CID 97026051

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide (PubChem CID 97026051) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide
• PubChem CID: 97026051
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide
• SMILES: CC[C@@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O
• InChI: InChI=1S/C24H26N6O3/c1-5-20-24(32)29-19-8-6-16(10-21(19)33-20)13(2)27-22(31)9-7-18-14(3)28-23-17(11-25)12-26-30(23)15(18)4/h6,8,10,12-13,20H,5,7,9H2,1-4H3,(H,27,31)(H,29,32)/t13-,20-/m0/s1
• InChIKey: CMKJGWSBLVHJJC-RBZFPXEDSA-N
• XLogP: 3.14
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide?

The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide (CID 97026051) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide.

What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide?

The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide is CC[C@@H]1Oc2cc([C@H](C)NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)ccc2NC1=O.

What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide?

The InChIKey is CMKJGWSBLVHJJC-RBZFPXEDSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-5-20-24(32)29-19-8-6-16(10-21(19)33-20)13(2)27-22(31)9-7-18-14(3)28-23-17(11-25)12-26-30(23)15(18)4/h6,8,10,12-13,20H,5,7,9H2,1-4H3,(H,27,31)(H,29,32)/t13-,20-/m0/s1.

What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide?

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide has a molecular weight of 446.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]propanamide is sourced from PubChem (CID 97026051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).