7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine

C23H25BrN6OS — CID 118346982

IUPAC7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cccc4c3cnn4C3CCCCO3)nc(N3CCNCC3)nc2c1Br
InChIInChI=1S/C23H25BrN6OS/c1-14-19(24)21-22(32-14)20(27-23(28-21)29-10-8-25-9-11-29)15-5-4-6-17-16(15)13-26-30(17)18-7-2-3-12-31-18/h4-6,13,18,25H,2-3,7-12H2,1H3
InChIKeyRUUXVHGNLQZDMQ-UHFFFAOYSA-N
MW513.47 g/mol
LogP4.89
Rot. Bonds3

About 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine

7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine (PubChem CID 118346982) has the molecular formula C23H25BrN6OS and a molecular weight of 513.47 g/mol. Its IUPAC name is 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
PubChem CID118346982
Molecular FormulaC23H25BrN6OS
Molecular Weight513.47 g/mol
Exact Mass512.10
IUPAC Name7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine
SMILESCc1sc2c(-c3cccc4c3cnn4C3CCCCO3)nc(N3CCNCC3)nc2c1Br
InChIInChI=1S/C23H25BrN6OS/c1-14-19(24)21-22(32-14)20(27-23(28-21)29-10-8-25-9-11-29)15-5-4-6-17-16(15)13-26-30(17)18-7-2-3-12-31-18/h4-6,13,18,25H,2-3,7-12H2,1H3
InChIKeyRUUXVHGNLQZDMQ-UHFFFAOYSA-N
XLogP4.89
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The IUPAC name of 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine (CID 118346982) is 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The canonical SMILES for 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine is Cc1sc2c(-c3cccc4c3cnn4C3CCCCO3)nc(N3CCNCC3)nc2c1Br.
What is the InChIKey of 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
The InChIKey is RUUXVHGNLQZDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6OS/c1-14-19(24)21-22(32-14)20(27-23(28-21)29-10-8-25-9-11-29)15-5-4-6-17-16(15)13-26-30(17)18-7-2-3-12-31-18/h4-6,13,18,25H,2-3,7-12H2,1H3.
What are the key properties of 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine?
7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine has a molecular weight of 513.47 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methyl-4-[1-(oxan-2-yl)indazol-4-yl]-2-piperazin-1-ylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 118346982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).