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

C20H20ClN5O2S — CID 155765110

IUPAC[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol
SMILESCc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc(CO)cc1
InChIInChI=1S/C20H20ClN5O2S/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/h3-6,10-11,27H,7-9H2,1-2H3,(H,22,23,24)
InChIKeyVBHOEWQDXDRHOC-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.04
Rot. Bonds7

About [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-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 (PubChem CID 155765110) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol
PubChem CID155765110
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name[4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol
SMILESCc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc(CO)cc1
InChIInChI=1S/C20H20ClN5O2S/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/h3-6,10-11,27H,7-9H2,1-2H3,(H,22,23,24)
InChIKeyVBHOEWQDXDRHOC-UHFFFAOYSA-N
XLogP4.04
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol?
The IUPAC name of [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol (CID 155765110) is [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol.
What is the SMILES notation for [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol?
The canonical SMILES for [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol is Cc1c(OCCNc2ncnc3scc(Cl)c23)nn(C)c1-c1ccc(CO)cc1.
What is the InChIKey of [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol?
The InChIKey is VBHOEWQDXDRHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/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/h3-6,10-11,27H,7-9H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-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 has a molecular weight of 429.93 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[(5-chlorothieno[2,3-d]pyrimidin-4-yl)amino]ethoxy]-1,4-dimethylpyrazol-5-yl]phenyl]methanol is sourced from PubChem (CID 155765110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).