4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine

C29H38N8O4S2 — CID 11599829

IUPAC4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine
SMILESO=S(=O)(CCCN1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C29H38N8O4S2/c38-43(39,18-2-5-34-10-14-40-15-11-34)37-8-6-35(7-9-37)21-22-19-26-27(42-22)29(36-12-16-41-17-13-36)32-28(31-26)23-3-1-4-25-24(23)20-30-33-25/h1,3-4,19-20H,2,5-18,21H2,(H,30,33)
InChIKeyRMTJOQQEPJTKHD-UHFFFAOYSA-N
MW626.81 g/mol
LogP2.24
Rot. Bonds9

About 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine

4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine (PubChem CID 11599829) has the molecular formula C29H38N8O4S2 and a molecular weight of 626.81 g/mol. Its IUPAC name is 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine.

Molecular Properties

Compound Name4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine
PubChem CID11599829
Molecular FormulaC29H38N8O4S2
Molecular Weight626.81 g/mol
Exact Mass626.25
IUPAC Name4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine
SMILESO=S(=O)(CCCN1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C29H38N8O4S2/c38-43(39,18-2-5-34-10-14-40-15-11-34)37-8-6-35(7-9-37)21-22-19-26-27(42-22)29(36-12-16-41-17-13-36)32-28(31-26)23-3-1-4-25-24(23)20-30-33-25/h1,3-4,19-20H,2,5-18,21H2,(H,30,33)
InChIKeyRMTJOQQEPJTKHD-UHFFFAOYSA-N
XLogP2.24
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine?
The IUPAC name of 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine (CID 11599829) is 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine.
What is the SMILES notation for 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine?
The canonical SMILES for 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine is O=S(=O)(CCCN1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine?
The InChIKey is RMTJOQQEPJTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O4S2/c38-43(39,18-2-5-34-10-14-40-15-11-34)37-8-6-35(7-9-37)21-22-19-26-27(42-22)29(36-12-16-41-17-13-36)32-28(31-26)23-3-1-4-25-24(23)20-30-33-25/h1,3-4,19-20H,2,5-18,21H2,(H,30,33).
What are the key properties of 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine?
4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine has a molecular weight of 626.81 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylpropyl]morpholine is sourced from PubChem (CID 11599829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).