but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H34F3N9O2S — CID 144669258

About but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 144669258) has the molecular formula C28H34F3N9O2S and a molecular weight of 617.70 g/mol. Its IUPAC name is but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 144669258
• Molecular Formula: C28H34F3N9O2S
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.25
• IUPAC Name: but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: C=O.C=O.CC#CC.CCC.N#CCC1(n2cc(-c3nc(Nc4cnn(CC(F)(F)F)c4)nc4ccsc34)cn2)CNC1
• InChI: InChI=1S/C19H16F3N9S.C4H6.C3H8.2CH2O/c20-19(21,22)11-30-8-13(6-25-30)27-17-28-14-1-4-32-16(14)15(29-17)12-5-26-31(7-12)18(2-3-23)9-24-10-18;1-3-4-2;1-3-2;2*1-2/h1,4-8,24H,2,9-11H2,(H,27,28,29);1-2H3;3H2,1-2H3;2*1H2
• InChIKey: SYUTYMUXXGHVKH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 144669258) is but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is C=O.C=O.CC#CC.CCC.N#CCC1(n2cc(-c3nc(Nc4cnn(CC(F)(F)F)c4)nc4ccsc34)cn2)CNC1.

What is the InChIKey of but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is SYUTYMUXXGHVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N9S.C4H6.C3H8.2CH2O/c20-19(21,22)11-30-8-13(6-25-30)27-17-28-14-1-4-32-16(14)15(29-17)12-5-26-31(7-12)18(2-3-23)9-24-10-18;1-3-4-2;1-3-2;2*1-2/h1,4-8,24H,2,9-11H2,(H,27,28,29);1-2H3;3H2,1-2H3;2*1H2.

What are the key properties of but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 617.70 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;formaldehyde;propane;2-[3-[4-[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 144669258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).