1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

C50H76ClF3N14O5 — CID 167694724

About 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 167694724) has the molecular formula C50H76ClF3N14O5 and a molecular weight of 1045.70 g/mol. Its IUPAC name is 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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: 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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: 167694724
• Molecular Formula: C50H76ClF3N14O5
• Molecular Weight: 1045.70 g/mol
• Exact Mass: 1044.58
• IUPAC Name: 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H28F3N7O2.C19H26N6O.C9H11NO2.ClH.5H2/c1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-12-8-20-18(23-16-9-21-25(10-16)11-19(2,3)26)24-17(12)13-6-14-4-5-15(7-13)22-14;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;/h6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);6,8-10,14-15,22,26H,4-5,7,11H2,1-3H3,(H,20,23,24);3-7H,2H2,1H3,(H,10,11);6*1H
• InChIKey: ZOPSTTYAJCUHFM-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 234.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1045.70
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride (CID 167694724) is 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(CC(C)(C)O)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 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 ZOPSTTYAJCUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O2.C19H26N6O.C9H11NO2.ClH.5H2/c1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-12-8-20-18(23-16-9-21-25(10-16)11-19(2,3)26)24-17(12)13-6-14-4-5-15(7-13)22-14;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;/h6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);6,8-10,14-15,22,26H,4-5,7,11H2,1-3H3,(H,20,23,24);3-7H,2H2,1H3,(H,10,11);6*1H.

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

1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 1045.70 g/mol, XLogP of 9.24, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-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 167694724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).