5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide

C20H24F3N9O2S2 — CID 159954925

About 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide

5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide (PubChem CID 159954925) has the molecular formula C20H24F3N9O2S2 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide.

Molecular Properties

• Compound Name: 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide
• PubChem CID: 159954925
• Molecular Formula: C20H24F3N9O2S2
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.14
• IUPAC Name: 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide
• SMILES: CN1CCN(Cc2nc3nc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3s2)CC1.O=S
• InChI: InChI=1S/C20H24F3N9OS.OS/c1-30-2-4-31(5-3-30)11-13-26-17-14(34-13)18(32-6-8-33-9-7-32)29-16(28-17)12-10-25-19(24)27-15(12)20(21,22)23;1-2/h10H,2-9,11H2,1H3,(H2,24,25,27)
• InChIKey: OCPAOALQKRHZHZ-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 126.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide?

The IUPAC name of 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide (CID 159954925) is 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide.

What is the SMILES notation for 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide?

The canonical SMILES for 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide is CN1CCN(Cc2nc3nc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3s2)CC1.O=S.

What is the InChIKey of 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide?

The InChIKey is OCPAOALQKRHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9OS.OS/c1-30-2-4-31(5-3-30)11-13-26-17-14(34-13)18(32-6-8-33-9-7-32)29-16(28-17)12-10-25-19(24)27-15(12)20(21,22)23;1-2/h10H,2-9,11H2,1H3,(H2,24,25,27);.

What are the key properties of 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide?

5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide has a molecular weight of 543.60 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide is sourced from PubChem (CID 159954925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).