4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine

C26H30N6O2S — CID 122432495

IUPAC4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)c2cc[nH]c2c1
InChIInChI=1S/C26H30N6O2S/c1-2-21(20-4-5-27-22(20)3-1)24-25-23(28-26(29-24)32-10-12-33-13-11-32)18(17-35-25)14-30-6-8-31(9-7-30)19-15-34-16-19/h1-5,17,19,27H,6-16H2
InChIKeyTXXMKMWPVQSHIX-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.19
Rot. Bonds5

About 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine

4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 122432495) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine
PubChem CID122432495
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)c2cc[nH]c2c1
InChIInChI=1S/C26H30N6O2S/c1-2-21(20-4-5-27-22(20)3-1)24-25-23(28-26(29-24)32-10-12-33-13-11-32)18(17-35-25)14-30-6-8-31(9-7-30)19-15-34-16-19/h1-5,17,19,27H,6-16H2
InChIKeyTXXMKMWPVQSHIX-UHFFFAOYSA-N
XLogP3.19
TPSA69.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pictilisib
CID 17755052
PI-3065
CID 24937012
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
2-[4-[[2-(6-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 57506726
4-[4-(methylsulfonylmethyl)-6-morpholin-4-yl-pyrimidin-2-yl]-1H-indole
CID 58137106
2-[1-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidin-4-yl]propan-2-ol
CID 71453081
(3R)-4-[6-(1H-indol-4-yl)-1-(methylsulfonylmethyl)imidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720884
4-[6-[[(5aS,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137635017
4-[6-[[(5aR,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137648826

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine (CID 122432495) is 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine is c1cc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5COC5)CC4)csc23)c2cc[nH]c2c1.
What is the InChIKey of 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?
The InChIKey is TXXMKMWPVQSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-2-21(20-4-5-27-22(20)3-1)24-25-23(28-26(29-24)32-10-12-33-13-11-32)18(17-35-25)14-30-6-8-31(9-7-30)19-15-34-16-19/h1-5,17,19,27H,6-16H2.
What are the key properties of 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine?
4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 490.63 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-indol-4-yl)-7-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122432495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).