[4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride

C40H42Cl4N10O4S2 — CID 161187850

About [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride

[4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride (PubChem CID 161187850) has the molecular formula C40H42Cl4N10O4S2 and a molecular weight of 932.79 g/mol. Its IUPAC name is [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride
• PubChem CID: 161187850
• Molecular Formula: C40H42Cl4N10O4S2
• Molecular Weight: 932.79 g/mol
• Exact Mass: 930.16
• IUPAC Name: [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride
• SMILES: Cc1c(OCCN)nn(C)c1-c1ccc(CO)cc1.Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc(CO)cc1.Cl.Clc1csc2ncnc(Cl)c12
• InChI: InChI=1S/C20H20ClN5O2S.C14H19N3O2.C6H2Cl2N2S.ClH/c1-12-17(14-5-3-13(9-27)4-6-14)26(2)25-19(12)28-8-7-22-18-16-15(21)10-29-20(16)24-11-23-18;1-10-13(12-5-3-11(9-18)4-6-12)17(2)16-14(10)19-8-7-15;7-3-1-11-6-4(3)5(8)9-2-10-6;/h3-6,10-11,27H,7-9H2,1-2H3,(H,22,23,24);3-6,18H,7-9,15H2,1-2H3;1-2H;1H
• InChIKey: HBJBYEHAXGVCGD-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 184.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.79
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride?

The IUPAC name of [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride (CID 161187850) is [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride.

What is the SMILES notation for [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride?

The canonical SMILES for [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride is Cc1c(OCCN)nn(C)c1-c1ccc(CO)cc1.Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc(CO)cc1.Cl.Clc1csc2ncnc(Cl)c12.

What is the InChIKey of [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride?

The InChIKey is HBJBYEHAXGVCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S.C14H19N3O2.C6H2Cl2N2S.ClH/c1-12-17(14-5-3-13(9-27)4-6-14)26(2)25-19(12)28-8-7-22-18-16-15(21)10-29-20(16)24-11-23-18;1-10-13(12-5-3-11(9-18)4-6-12)17(2)16-14(10)19-8-7-15;7-3-1-11-6-4(3)5(8)9-2-10-6;/h3-6,10-11,27H,7-9H2,1-2H3,(H,22,23,24);3-6,18H,7-9,15H2,1-2H3;1-2H;1H.

What are the key properties of [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride?

[4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride has a molecular weight of 932.79 g/mol, XLogP of 8.68, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(2-aminoethoxy)-1,4-dimethylpyrazol-5-yl]phenyl]methanol;[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol;4,5-dichlorothieno[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 161187850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).