4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

C16H20N6S — CID 95286991

IUPAC4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESC[C@H]1CN(c2ncnc3ccsc23)CCN1Cc1nccn1C
InChIInChI=1S/C16H20N6S/c1-12-9-22(16-15-13(3-8-23-15)18-11-19-16)7-6-21(12)10-14-17-4-5-20(14)2/h3-5,8,11-12H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyKWVZGFZUGZECHX-LBPRGKRZSA-N
MW328.44 g/mol
LogP2.14
Rot. Bonds3

About 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine

4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (PubChem CID 95286991) has the molecular formula C16H20N6S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
PubChem CID95286991
Molecular FormulaC16H20N6S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC Name4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine
SMILESC[C@H]1CN(c2ncnc3ccsc23)CCN1Cc1nccn1C
InChIInChI=1S/C16H20N6S/c1-12-9-22(16-15-13(3-8-23-15)18-11-19-16)7-6-21(12)10-14-17-4-5-20(14)2/h3-5,8,11-12H,6-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyKWVZGFZUGZECHX-LBPRGKRZSA-N
XLogP2.14
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine (CID 95286991) is 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is C[C@H]1CN(c2ncnc3ccsc23)CCN1Cc1nccn1C.
What is the InChIKey of 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
The InChIKey is KWVZGFZUGZECHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6S/c1-12-9-22(16-15-13(3-8-23-15)18-11-19-16)7-6-21(12)10-14-17-4-5-20(14)2/h3-5,8,11-12H,6-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine?
4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine has a molecular weight of 328.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 95286991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).