[butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol

C25H35F3N8OS — CID 163881008

About [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol

[butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol (PubChem CID 163881008) has the molecular formula C25H35F3N8OS and a molecular weight of 552.67 g/mol. Its IUPAC name is [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• PubChem CID: 163881008
• Molecular Formula: C25H35F3N8OS
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.26
• IUPAC Name: [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol
• SMILES: CCCCN(C)C(O)[C@H]1CCN(c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1
• InChI: InChI=1S/C25H35F3N8OS/c1-4-6-9-33(3)22(37)16-8-10-35(14-16)24-29-20(18-13-17(7-5-2)38-21(18)30-24)34-11-12-36-19(15-34)31-32-23(36)25(26,27)28/h13,16,22,37H,4-12,14-15H2,1-3H3/t16-,22?/m0/s1
• InChIKey: PTEQYZVTOGQSFJ-CISYCMJJSA-N
• XLogP: 4.15
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol?

The IUPAC name of [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol (CID 163881008) is [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol.

What is the SMILES notation for [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol?

The canonical SMILES for [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol is CCCCN(C)C(O)[C@H]1CCN(c2nc(N3CCn4c(nnc4C(F)(F)F)C3)c3cc(CCC)sc3n2)C1.

What is the InChIKey of [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol?

The InChIKey is PTEQYZVTOGQSFJ-CISYCMJJSA-N. The full InChI is InChI=1S/C25H35F3N8OS/c1-4-6-9-33(3)22(37)16-8-10-35(14-16)24-29-20(18-13-17(7-5-2)38-21(18)30-24)34-11-12-36-19(15-34)31-32-23(36)25(26,27)28/h13,16,22,37H,4-12,14-15H2,1-3H3/t16-,22?/m0/s1.

What are the key properties of [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol?

[butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol has a molecular weight of 552.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [butyl(methyl)amino]-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 163881008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).