4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine

C25H31N7O2S2 — CID 157368503

IUPAC4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cccc4c3C=NC4)nc(N3CCNCC3)nc2c1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H31N7O2S2/c1-17-21(16-30-10-12-32(13-11-30)36(2,33)34)23-24(35-17)22(19-5-3-4-18-14-27-15-20(18)19)28-25(29-23)31-8-6-26-7-9-31/h3-5,15,26H,6-14,16H2,1-2H3
InChIKeyUVEDWQQONACGFF-UHFFFAOYSA-N
MW525.70 g/mol
LogP2.09
Rot. Bonds5

About 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine

4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine (PubChem CID 157368503) has the molecular formula C25H31N7O2S2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
PubChem CID157368503
Molecular FormulaC25H31N7O2S2
Molecular Weight525.70 g/mol
Exact Mass525.20
IUPAC Name4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cccc4c3C=NC4)nc(N3CCNCC3)nc2c1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C25H31N7O2S2/c1-17-21(16-30-10-12-32(13-11-30)36(2,33)34)23-24(35-17)22(19-5-3-4-18-14-27-15-20(18)19)28-25(29-23)31-8-6-26-7-9-31/h3-5,15,26H,6-14,16H2,1-2H3
InChIKeyUVEDWQQONACGFF-UHFFFAOYSA-N
XLogP2.09
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine (CID 157368503) is 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine is Cc1sc2c(-c3cccc4c3C=NC4)nc(N3CCNCC3)nc2c1CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The InChIKey is UVEDWQQONACGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S2/c1-17-21(16-30-10-12-32(13-11-30)36(2,33)34)23-24(35-17)22(19-5-3-4-18-14-27-15-20(18)19)28-25(29-23)31-8-6-26-7-9-31/h3-5,15,26H,6-14,16H2,1-2H3.
What are the key properties of 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine has a molecular weight of 525.70 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-isoindol-4-yl)-6-methyl-7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 157368503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).