2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C28H32N8O2S — CID 24937637

IUPAC2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C28H32N8O2S/c1-28(2,27(30)37)36-7-5-34(6-8-36)17-19-15-23-24(39-19)26(35-9-11-38-12-10-35)33-25(32-23)21-13-18(16-29)14-22-20(21)3-4-31-22/h3-4,13-15,31H,5-12,17H2,1-2H3,(H2,30,37)
InChIKeyQMOQTGNDEOUYLC-UHFFFAOYSA-N
MW544.69 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide

2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 24937637) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
PubChem CID24937637
Molecular FormulaC28H32N8O2S
Molecular Weight544.69 g/mol
Exact Mass544.24
IUPAC Name2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C28H32N8O2S/c1-28(2,27(30)37)36-7-5-34(6-8-36)17-19-15-23-24(39-19)26(35-9-11-38-12-10-35)33-25(32-23)21-13-18(16-29)14-22-20(21)3-4-31-22/h3-4,13-15,31H,5-12,17H2,1-2H3,(H2,30,37)
InChIKeyQMOQTGNDEOUYLC-UHFFFAOYSA-N
XLogP2.93
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 24937637) is 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is CC(C)(C(N)=O)N1CCN(Cc2cc3nc(-c4cc(C#N)cc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is QMOQTGNDEOUYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-28(2,27(30)37)36-7-5-34(6-8-36)17-19-15-23-24(39-19)26(35-9-11-38-12-10-35)33-25(32-23)21-13-18(16-29)14-22-20(21)3-4-31-22/h3-4,13-15,31H,5-12,17H2,1-2H3,(H2,30,37).
What are the key properties of 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 544.69 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(6-cyano-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 24937637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).