2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C23H25N9O3S2 — CID 144669245

About 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 144669245) has the molecular formula C23H25N9O3S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
• PubChem CID: 144669245
• Molecular Formula: C23H25N9O3S2
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
• SMILES: CCC(C)(O)SN1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CC(=O)O)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C23H25N9O3S2/c1-3-22(2,35)37-31-13-23(14-31,5-6-24)32-10-15(8-26-32)19-20-17(4-7-36-20)28-21(29-19)27-16-9-25-30(11-16)12-18(33)34/h4,7-11,35H,3,5,12-14H2,1-2H3,(H,33,34)(H,27,28,29)
• InChIKey: ITMNXSPUXJHTSP-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 144669245) is 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is CCC(C)(O)SN1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CC(=O)O)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

The InChIKey is ITMNXSPUXJHTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3S2/c1-3-22(2,35)37-31-13-23(14-31,5-6-24)32-10-15(8-26-32)19-20-17(4-7-36-20)28-21(29-19)27-16-9-25-30(11-16)12-18(33)34/h4,7-11,35H,3,5,12-14H2,1-2H3,(H,33,34)(H,27,28,29).

What are the key properties of 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?

2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 539.65 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[1-[3-(cyanomethyl)-1-(2-hydroxybutan-2-ylsulfanyl)azetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 144669245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).