N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

C21H20N8OS — CID 45115629

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNIFSAJKTGRRAOJ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.20
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (PubChem CID 45115629) has the molecular formula C21H20N8OS and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
PubChem CID45115629
Molecular FormulaC21H20N8OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
SMILESc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1
InChIInChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27)
InChIKeyNIFSAJKTGRRAOJ-UHFFFAOYSA-N
XLogP3.20
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-(thiophen-2-yl)-9H-purin-6-yl)morpholine
CID 25074311
1-((trans)-4-morpholinocyclohexyl)-3-(2-(thiophen-2-ylmethyl)-1H-benzo[d]imidazol-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218686
N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine
CID 60196195
2-(4-morpholinyl)-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine
CID 45100431
1-((1r,4r)-4-morpholinocyclohexyl)-3-(2-(thiophen-3-ylmethyl)-1H-benzo[d]imidazol-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44441728
1-((2-(imidazo[1,2-a]pyridin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 49833295
N,N-dimethyl-1-((2-(2-methyl-1H-benzo[d]imidazol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperidin-4-amine
CID 57506741
1-((2-(1H-benzo[d]imidazol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 59605427
4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 162656386
2-[4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-3-oxopiperazin-1-yl]acetamide
CID 162660281
2-[4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-oxopiperazin-1-yl]acetamide
CID 162675235
N-(2-(2-(1H-benzo[d]imidazol-2-ylamino)thiazol-5-yl)ethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883054

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine (CID 45115629) is N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is c1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
The InChIKey is NIFSAJKTGRRAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8OS/c1-2-4-16-15(3-1)24-17(25-16)11-22-19-18-20(29(13-23-18)14-5-10-31-12-14)27-21(26-19)28-6-8-30-9-7-28/h1-5,10,12-13H,6-9,11H2,(H,24,25)(H,22,26,27).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine has a molecular weight of 432.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine is sourced from PubChem (CID 45115629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).