N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C22H29F3N10O3S — CID 59333587

About N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333587) has the molecular formula C22H29F3N10O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 59333587
• Molecular Formula: C22H29F3N10O3S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: CNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)[C@@H](C)C4)n(CC(F)(F)F)c3n2)cn1
• InChI: InChI=1S/C22H29F3N10O3S/c1-14-12-33(4-5-35(14)39(3,36)37)21-29-16-18(32-6-8-38-9-7-32)30-17(15-10-27-20(26-2)28-11-15)31-19(16)34(21)13-22(23,24)25/h10-11,14H,4-9,12-13H2,1-3H3,(H,26,27,28)/t14-/m0/s1
• InChIKey: WRASOHNCEPDPQG-AWEZNQCLSA-N
• XLogP: 1.19
• TPSA: 134.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The IUPAC name of N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333587) is N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is CNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)[C@@H](C)C4)n(CC(F)(F)F)c3n2)cn1.

What is the InChIKey of N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is WRASOHNCEPDPQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29F3N10O3S/c1-14-12-33(4-5-35(14)39(3,36)37)21-29-16-18(32-6-8-38-9-7-32)30-17(15-10-27-20(26-2)28-11-15)31-19(16)34(21)13-22(23,24)25/h10-11,14H,4-9,12-13H2,1-3H3,(H,26,27,28)/t14-/m0/s1.

What are the key properties of N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 570.60 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[8-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).