methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate

C21H24N6O3 — CID 58063032

About methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 58063032) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 58063032
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(NC(=O)c2cnn3ccc(NCc4cccnc4)nc23)CC1
• InChI: InChI=1S/C21H24N6O3/c1-30-21(29)15-4-6-16(7-5-15)25-20(28)17-13-24-27-10-8-18(26-19(17)27)23-12-14-3-2-9-22-11-14/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,23,26)(H,25,28)
• InChIKey: UBYHQYGUPLJECX-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate (CID 58063032) is methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cnn3ccc(NCc4cccnc4)nc23)CC1.

What is the InChIKey of methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate?

The InChIKey is UBYHQYGUPLJECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-30-21(29)15-4-6-16(7-5-15)25-20(28)17-13-24-27-10-8-18(26-19(17)27)23-12-14-3-2-9-22-11-14/h2-3,8-11,13,15-16H,4-7,12H2,1H3,(H,23,26)(H,25,28).

What are the key properties of methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate?

methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58063032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).