4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

C48H68ClF3N14O5 — CID 167705294

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride (PubChem CID 167705294) has the molecular formula C48H68ClF3N14O5 and a molecular weight of 1013.61 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
• PubChem CID: 167705294
• Molecular Formula: C48H68ClF3N14O5
• Molecular Weight: 1013.61 g/mol
• Exact Mass: 1012.51
• IUPAC Name: 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
• SMILES: CCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H24F3N7O2.C18H22N6O.C9H11NO2.ClH.5H2/c1-12-6-25-19(28-14-7-27-30(8-14)17-9-33-10-17)29-18(12)13-4-15-2-3-16(5-13)31(15)20(32)26-11-21(22,23)24;1-11-6-19-18(22-15-7-20-24(8-15)16-9-25-10-16)23-17(11)12-4-13-2-3-14(5-12)21-13;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;/h4,6-8,15-17H,2-3,5,9-11H2,1H3,(H,26,32)(H,25,28,29);4,6-8,13-14,16,21H,2-3,5,9-10H2,1H3,(H,19,22,23);3-7H,2H2,1H3,(H,10,11);6*1H
• InChIKey: AYKMYLGPFNTLLV-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 212.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.61
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?

The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride (CID 167705294) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride.

What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?

The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride is CCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C3COC3)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?

The InChIKey is AYKMYLGPFNTLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2.C18H22N6O.C9H11NO2.ClH.5H2/c1-12-6-25-19(28-14-7-27-30(8-14)17-9-33-10-17)29-18(12)13-4-15-2-3-16(5-13)31(15)20(32)26-11-21(22,23)24;1-11-6-19-18(22-15-7-20-24(8-15)16-9-25-10-16)23-17(11)12-4-13-2-3-14(5-12)21-13;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;/h4,6-8,15-17H,2-3,5,9-11H2,1H3,(H,26,32)(H,25,28,29);4,6-8,13-14,16,21H,2-3,5,9-10H2,1H3,(H,19,22,23);3-7H,2H2,1H3,(H,10,11);6*1H.

What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride has a molecular weight of 1013.61 g/mol, XLogP of 8.84, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride is sourced from PubChem (CID 167705294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).