5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine

C20H20ClN5O2S — CID 155176707

IUPAC5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(C)c(OCCNc3ncnc4scc(Cl)c34)nn2C)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-12-17(13-4-6-14(27-3)7-5-13)26(2)25-19(12)28-9-8-22-18-16-15(21)10-29-20(16)24-11-23-18/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,24)
InChIKeyOMGQLXTXWBCUQI-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.55
Rot. Bonds7

About 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine

5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 155176707) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID155176707
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(C)c(OCCNc3ncnc4scc(Cl)c34)nn2C)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-12-17(13-4-6-14(27-3)7-5-13)26(2)25-19(12)28-9-8-22-18-16-15(21)10-29-20(16)24-11-23-18/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,24)
InChIKeyOMGQLXTXWBCUQI-UHFFFAOYSA-N
XLogP4.55
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
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 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine (CID 155176707) is 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine is COc1ccc(-c2c(C)c(OCCNc3ncnc4scc(Cl)c34)nn2C)cc1.
What is the InChIKey of 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OMGQLXTXWBCUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-12-17(13-4-6-14(27-3)7-5-13)26(2)25-19(12)28-9-8-22-18-16-15(21)10-29-20(16)24-11-23-18/h4-7,10-11H,8-9H2,1-3H3,(H,22,23,24).
What are the key properties of 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine?
5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 429.93 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[5-(4-methoxyphenyl)-1,4-dimethylpyrazol-3-yl]oxyethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155176707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).