6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

C21H20ClN5S2 — CID 24607009

IUPAC6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1nc(CN2CCN(c3ncnc4cc(-c5ccc(Cl)cc5)sc34)CC2)cs1
InChIInChI=1S/C21H20ClN5S2/c1-14-25-17(12-28-14)11-26-6-8-27(9-7-26)21-20-18(23-13-24-21)10-19(29-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyOKONEJIWPNKSAF-UHFFFAOYSA-N
MW442.01 g/mol
LogP5.10
Rot. Bonds4

About 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 24607009) has the molecular formula C21H20ClN5S2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID24607009
Molecular FormulaC21H20ClN5S2
Molecular Weight442.01 g/mol
Exact Mass441.08
IUPAC Name6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESCc1nc(CN2CCN(c3ncnc4cc(-c5ccc(Cl)cc5)sc34)CC2)cs1
InChIInChI=1S/C21H20ClN5S2/c1-14-25-17(12-28-14)11-26-6-8-27(9-7-26)21-20-18(23-13-24-21)10-19(29-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3
InChIKeyOKONEJIWPNKSAF-UHFFFAOYSA-N
XLogP5.10
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (CID 24607009) is 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is Cc1nc(CN2CCN(c3ncnc4cc(-c5ccc(Cl)cc5)sc34)CC2)cs1.
What is the InChIKey of 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is OKONEJIWPNKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S2/c1-14-25-17(12-28-14)11-26-6-8-27(9-7-26)21-20-18(23-13-24-21)10-19(29-20)15-2-4-16(22)5-3-15/h2-5,10,12-13H,6-9,11H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 442.01 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 24607009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).