[5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid

C22H27F3N10O5S — CID 66796010

About [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid

[5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid (PubChem CID 66796010) has the molecular formula C22H27F3N10O5S and a molecular weight of 600.58 g/mol. Its IUPAC name is [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid
• PubChem CID: 66796010
• Molecular Formula: C22H27F3N10O5S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.18
• IUPAC Name: [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid
• SMILES: C[C@H]1COCCN1c1nc(-c2cnc(NC(=O)O)nc2)nc2c1nc(N1CCN(S(C)(=O)=O)CC1)n2CC(F)(F)F
• InChI: InChI=1S/C22H27F3N10O5S/c1-13-11-40-8-7-34(13)17-15-18(30-16(29-17)14-9-26-19(27-10-14)31-21(36)37)35(12-22(23,24)25)20(28-15)32-3-5-33(6-4-32)41(2,38)39/h9-10,13H,3-8,11-12H2,1-2H3,(H,36,37)(H,26,27,31)/t13-/m0/s1
• InChIKey: NVWSMJPHFMHHPJ-ZDUSSCGKSA-N
• XLogP: 1.24
• TPSA: 171.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid?

The IUPAC name of [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid (CID 66796010) is [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid.

What is the SMILES notation for [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid?

The canonical SMILES for [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid is C[C@H]1COCCN1c1nc(-c2cnc(NC(=O)O)nc2)nc2c1nc(N1CCN(S(C)(=O)=O)CC1)n2CC(F)(F)F.

What is the InChIKey of [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid?

The InChIKey is NVWSMJPHFMHHPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27F3N10O5S/c1-13-11-40-8-7-34(13)17-15-18(30-16(29-17)14-9-26-19(27-10-14)31-21(36)37)35(12-22(23,24)25)20(28-15)32-3-5-33(6-4-32)41(2,38)39/h9-10,13H,3-8,11-12H2,1-2H3,(H,36,37)(H,26,27,31)/t13-/m0/s1.

What are the key properties of [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid?

[5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid has a molecular weight of 600.58 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 66796010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).