[(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride

C17H26Cl3FN8O2 — CID 140767291

About [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride

[(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride (PubChem CID 140767291) has the molecular formula C17H26Cl3FN8O2 and a molecular weight of 499.81 g/mol. Its IUPAC name is [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride.

Molecular Properties

• Compound Name: [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride
• PubChem CID: 140767291
• Molecular Formula: C17H26Cl3FN8O2
• Molecular Weight: 499.81 g/mol
• Exact Mass: 498.12
• IUPAC Name: [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride
• SMILES: Cl.Cl.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCNC3)c2F)cn1
• InChI: InChI=1S/C17H23FN8O2.3ClH/c18-12-13(11-7-21-15(19)22-8-11)23-16(26-3-5-28-6-4-26)24-14(12)25-17(10-27)1-2-20-9-17;;;/h7-8,20,27H,1-6,9-10H2,(H2,19,21,22)(H,23,24,25);3*1H/t17-;;;/m0.../s1
• InChIKey: OIHCTFKAHJDYFA-FCQHKQNSSA-N
• XLogP: 0.89
• TPSA: 134.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.81
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?

The IUPAC name of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride (CID 140767291) is [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride.

What is the SMILES notation for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?

The canonical SMILES for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride is Cl.Cl.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc(N[C@@]3(CO)CCNC3)c2F)cn1.

What is the InChIKey of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?

The InChIKey is OIHCTFKAHJDYFA-FCQHKQNSSA-N. The full InChI is InChI=1S/C17H23FN8O2.3ClH/c18-12-13(11-7-21-15(19)22-8-11)23-16(26-3-5-28-6-4-26)24-14(12)25-17(10-27)1-2-20-9-17;;;/h7-8,20,27H,1-6,9-10H2,(H2,19,21,22)(H,23,24,25);3*1H/t17-;;;/m0.../s1.

What are the key properties of [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride?

[(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride has a molecular weight of 499.81 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-3-yl]methanol;trihydrochloride is sourced from PubChem (CID 140767291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).