4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride

C48H60ClF3N12O3 — CID 167670838

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride (PubChem CID 167670838) has the molecular formula C48H60ClF3N12O3 and a molecular weight of 945.54 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride
• PubChem CID: 167670838
• Molecular Formula: C48H60ClF3N12O3
• Molecular Weight: 945.54 g/mol
• Exact Mass: 944.46
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride
• SMILES: CCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)C2.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cl
• InChI: InChI=1S/C21H25F3N6O.C18H23N5.C9H11NO2.ClH/c1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-11-9-19-18(20-16-10-23(3)22-12(16)2)21-17(11)15-7-13-4-5-14(6-13)8-15;1-2-10-9(11)12-8-6-4-3-5-7-8;/h8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);7,9-10,13-14H,4-6,8H2,1-3H3,(H,19,20,21);3-7H,2H2,1H3,(H,10,11);1H
• InChIKey: HDKGSMDHDXBQIP-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 169.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.54
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride (CID 167670838) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride.

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride is CCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)C2.Cc1cnc(Nc2cn(C)nc2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cl.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride?

The InChIKey is HDKGSMDHDXBQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O.C18H23N5.C9H11NO2.ClH/c1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-11-9-19-18(20-16-10-23(3)22-12(16)2)21-17(11)15-7-13-4-5-14(6-13)8-15;1-2-10-9(11)12-8-6-4-3-5-7-8;/h8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);7,9-10,13-14H,4-6,8H2,1-3H3,(H,19,20,21);3-7H,2H2,1H3,(H,10,11);1H.

What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride has a molecular weight of 945.54 g/mol, XLogP of 10.05, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride is sourced from PubChem (CID 167670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).