1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C27H30N6O6 — CID 70321755

About 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 70321755) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 70321755
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CC1(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C27H30N6O6/c1-26(6-8-27(2,9-7-26)25(37)38)15-29-24(36)19-12-18(31-21-5-10-30-33(19)21)23(35)28-13-16-3-4-20-17(11-16)32-22(34)14-39-20/h3-5,10-12H,6-9,13-15H2,1-2H3,(H,28,35)(H,29,36)(H,32,34)(H,37,38)
• InChIKey: WULHQRHAZSDNKE-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 164.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 70321755) is 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is CC1(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)CCC(C)(C(=O)O)CC1.

What is the InChIKey of 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is WULHQRHAZSDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-26(6-8-27(2,9-7-26)25(37)38)15-29-24(36)19-12-18(31-21-5-10-30-33(19)21)23(35)28-13-16-3-4-20-17(11-16)32-22(34)14-39-20/h3-5,10-12H,6-9,13-15H2,1-2H3,(H,28,35)(H,29,36)(H,32,34)(H,37,38).

What are the key properties of 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 534.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70321755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).