[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H26N8OS — CID 46344660

IUPAC[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C21H26N8OS/c1-15-16-18(27-8-6-26(2)7-9-27)24-14-25-19(16)31-17(15)20(30)28-10-12-29(13-11-28)21-22-4-3-5-23-21/h3-5,14H,6-13H2,1-2H3
InChIKeyGHVQMHQJFADYFZ-UHFFFAOYSA-N
MW438.56 g/mol
LogP1.50
Rot. Bonds3

About [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 46344660) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID46344660
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C21H26N8OS/c1-15-16-18(27-8-6-26(2)7-9-27)24-14-25-19(16)31-17(15)20(30)28-10-12-29(13-11-28)21-22-4-3-5-23-21/h3-5,14H,6-13H2,1-2H3
InChIKeyGHVQMHQJFADYFZ-UHFFFAOYSA-N
XLogP1.50
TPSA81.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
furan-2-yl-[4-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperazin-1-yl]methanone
CID 53085403
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344671
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
[4-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4047255
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-(4-phenylpiperazin-1-yl)methanone
CID 4093269
[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperidin-1-yl)methanone
CID 5236670
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
(5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-piperazin-1-ylmethanone
CID 39162441
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344641

Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 46344660) is [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ncccn3)CC2)sc2ncnc(N3CCN(C)CC3)c12.
What is the InChIKey of [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is GHVQMHQJFADYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-15-16-18(27-8-6-26(2)7-9-27)24-14-25-19(16)31-17(15)20(30)28-10-12-29(13-11-28)21-22-4-3-5-23-21/h3-5,14H,6-13H2,1-2H3.
What are the key properties of [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 438.56 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46344660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).