N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine

C52H64N12O2S2 — CID 90785063

IUPACN'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCN(C)C1CCN(Cc2cc3nc(N4CCc5ccccc54)nc(N4CCOCC4)c3s2)CC1)C1CCN(Cc2cc3nc(-c4c[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C52H64N12O2S2/c1-58(37-12-16-60(17-13-37)34-39-31-44-47(67-39)50(62-23-27-65-28-24-62)56-49(54-44)42-33-53-43-9-5-4-8-41(42)43)21-22-59(2)38-14-18-61(19-15-38)35-40-32-45-48(68-40)51(63-25-29-66-30-26-63)57-52(55-45)64-20-11-36-7-3-6-10-46(36)64/h3-10,31-33,37-38,53H,11-30,34-35H2,1-2H3
InChIKeyIGKXMTZYNIVPOR-UHFFFAOYSA-N
MW953.30 g/mol
LogP7.70
Rot. Bonds13

About N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine

N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 90785063) has the molecular formula C52H64N12O2S2 and a molecular weight of 953.30 g/mol. Its IUPAC name is N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID90785063
Molecular FormulaC52H64N12O2S2
Molecular Weight953.30 g/mol
Exact Mass952.47
IUPAC NameN'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCN(C)C1CCN(Cc2cc3nc(N4CCc5ccccc54)nc(N4CCOCC4)c3s2)CC1)C1CCN(Cc2cc3nc(-c4c[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C52H64N12O2S2/c1-58(37-12-16-60(17-13-37)34-39-31-44-47(67-39)50(62-23-27-65-28-24-62)56-49(54-44)42-33-53-43-9-5-4-8-41(42)43)21-22-59(2)38-14-18-61(19-15-38)35-40-32-45-48(68-40)51(63-25-29-66-30-26-63)57-52(55-45)64-20-11-36-7-3-6-10-46(36)64/h3-10,31-33,37-38,53H,11-30,34-35H2,1-2H3
InChIKeyIGKXMTZYNIVPOR-UHFFFAOYSA-N
XLogP7.70
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.30
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

PI-3065
CID 24937012
2-Methyl-2-(4-((4-morpholino-2-(1h-pyrrolo[2,3-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)propanamide
CID 49834039
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-[6-[[(5aR,9aS)-1-(trifluoromethyl)-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 137633081
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
2-(1H-Indol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11634899
1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 11677284
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 24936353
2-[4-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 24937010
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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine (CID 90785063) is N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine is CN(CCN(C)C1CCN(Cc2cc3nc(N4CCc5ccccc54)nc(N4CCOCC4)c3s2)CC1)C1CCN(Cc2cc3nc(-c4c[nH]c5ccccc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is IGKXMTZYNIVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N12O2S2/c1-58(37-12-16-60(17-13-37)34-39-31-44-47(67-39)50(62-23-27-65-28-24-62)56-49(54-44)42-33-53-43-9-5-4-8-41(42)43)21-22-59(2)38-14-18-61(19-15-38)35-40-32-45-48(68-40)51(63-25-29-66-30-26-63)57-52(55-45)64-20-11-36-7-3-6-10-46(36)64/h3-10,31-33,37-38,53H,11-30,34-35H2,1-2H3.
What are the key properties of N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 953.30 g/mol, XLogP of 7.70, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[[2-(2,3-dihydroindol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N-[1-[[2-(1H-indol-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 90785063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).