1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea

C27H33N7O2S — CID 155523124

IUPAC1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C27H33N7O2S/c1-28-27(35)32(2)18-5-4-10-33(16-18)17-19-15-23-24(37-19)26(34-11-13-36-14-12-34)31-25(30-23)21-6-3-7-22-20(21)8-9-29-22/h3,6-9,15,18,29H,4-5,10-14,16-17H2,1-2H3,(H,28,35)
InChIKeyXCCRZELLYCPWQG-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.91
Rot. Bonds5

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

1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea (PubChem CID 155523124) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea
PubChem CID155523124
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC Name1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C27H33N7O2S/c1-28-27(35)32(2)18-5-4-10-33(16-18)17-19-15-23-24(37-19)26(34-11-13-36-14-12-34)31-25(30-23)21-6-3-7-22-20(21)8-9-29-22/h3,6-9,15,18,29H,4-5,10-14,16-17H2,1-2H3,(H,28,35)
InChIKeyXCCRZELLYCPWQG-UHFFFAOYSA-N
XLogP3.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-N-methylmethanesulfonamide
CID 155568452
4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 58117040
1-[[2-(6-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 59151261
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-N-methylmethanesulfonamide
CID 155561328
4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
CID 11497652
3-[4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-ol
CID 59151270
4-[2-(1H-indol-4-yl)-6-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59151321
N-(dimethylsulfamoyl)-1-[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-methylmethanamine
CID 67189129
(3R)-1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidine-3-carboxylic acid;methanamine
CID 160660217
1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylpyrrolidin-3-amine
CID 143572078
1-(2-hydroxyethyl)-4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 24938258
4-[2-(1H-indol-4-yl)-6-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24936351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea (CID 155523124) is 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea is CNC(=O)N(C)C1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea?
The InChIKey is XCCRZELLYCPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-28-27(35)32(2)18-5-4-10-33(16-18)17-19-15-23-24(37-19)26(34-11-13-36-14-12-34)31-25(30-23)21-6-3-7-22-20(21)8-9-29-22/h3,6-9,15,18,29H,4-5,10-14,16-17H2,1-2H3,(H,28,35).
What are the key properties of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea?
1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea has a molecular weight of 519.68 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 155523124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).