4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C23H28N7O3S2+ — CID 26919731

IUPAC4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1
InChIKeyLHNIIDJUOCFXAP-UHFFFAOYSA-O
MW514.66 g/mol
LogP0.73
Rot. Bonds5

About 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 26919731) has the molecular formula C23H28N7O3S2+ and a molecular weight of 514.66 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID26919731
Molecular FormulaC23H28N7O3S2+
Molecular Weight514.66 g/mol
Exact Mass514.17
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1
InChIKeyLHNIIDJUOCFXAP-UHFFFAOYSA-O
XLogP0.73
TPSA108.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Pictilisib
CID 17755052
PI-3065
CID 24937012
1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione
CID 58441401
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
Pictilisib Bismesylate
CID 56972143
2-(1H-indazol-6-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023744
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
4-[6-[[(5aS,9aR)-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 155551405
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-2-methoxy-N-methylacetamide
CID 11562853

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 26919731) is 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is LHNIIDJUOCFXAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)/p+1.
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 514.66 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 26919731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).