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

C25H30N6O3S — CID 46344641

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C25H30N6O3S/c1-17-21-23(30-9-5-28(2)6-10-30)26-15-27-24(21)35-22(17)25(32)31-11-7-29(8-12-31)14-18-3-4-19-20(13-18)34-16-33-19/h3-4,13,15H,5-12,14,16H2,1-2H3
InChIKeyKLVLLTCNBRQKSB-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.44
Rot. Bonds4

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 46344641) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID46344641
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESCc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(C)CC3)c12
InChIInChI=1S/C25H30N6O3S/c1-17-21-23(30-9-5-28(2)6-10-30)26-15-27-24(21)35-22(17)25(32)31-11-7-29(8-12-31)14-18-3-4-19-20(13-18)34-16-33-19/h3-4,13,15H,5-12,14,16H2,1-2H3
InChIKeyKLVLLTCNBRQKSB-UHFFFAOYSA-N
XLogP2.44
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone with MolForge

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 24789937
(4-ethylpiperazin-1-yl)-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344644
[5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 4154221
[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46344660
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 46344671
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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
4-(4-benzylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854743
azepan-1-yl-[5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone
CID 6617227
5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28854788
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,6-dimethyl-3-pyrrol-1-ylthieno[2,3-b]pyridin-2-yl)methanone
CID 22512641

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of [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) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CCN(C)CC3)c12.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is KLVLLTCNBRQKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17-21-23(30-9-5-28(2)6-10-30)26-15-27-24(21)35-22(17)25(32)31-11-7-29(8-12-31)14-18-3-4-19-20(13-18)34-16-33-19/h3-4,13,15H,5-12,14,16H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 494.62 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 46344641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).