N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

C25H24N8OS — CID 117080227

IUPACN-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cccc(N(C)C)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H24N8OS/c1-16(34)27-17-7-9-18(10-8-17)28-23-22-24(33(15-26-22)21-11-12-35-14-21)31-25(30-23)29-19-5-4-6-20(13-19)32(2)3/h4-15H,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyNONXQLHWOKMIRH-UHFFFAOYSA-N
MW484.59 g/mol
LogP5.39
Rot. Bonds7

About N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (PubChem CID 117080227) has the molecular formula C25H24N8OS and a molecular weight of 484.59 g/mol. Its IUPAC name is N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
PubChem CID117080227
Molecular FormulaC25H24N8OS
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC NameN-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3cccc(N(C)C)c3)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H24N8OS/c1-16(34)27-17-7-9-18(10-8-17)28-23-22-24(33(15-26-22)21-11-12-35-14-21)31-25(30-23)29-19-5-4-6-20(13-19)32(2)3/h4-15H,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyNONXQLHWOKMIRH-UHFFFAOYSA-N
XLogP5.39
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

7-amino-6-(6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl)-4H,5H-thieno(3,2-b)pyridin-5-one
CID 137297825
(1-Phenyl-1H-benzoimidazol-5-yl)-thiophen-2-ylmethyl-amine
CID 950037
N-(4-{[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)acetamide
CID 1117212
N-{1-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-1H-benzimidazol-5-yl}thiophene-2-carboxamide
CID 17638320
2-(9-Phenyl-6-propylsulfanyl-9H-purin-2-ylsulfanyl)-butyramide
CID 44363238
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
CID 45483763
3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 71454374
2-[(1S)-1-(6-aminopurin-9-yl)ethyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 71457926
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(6-thiophen-2-yl-3-pyridinyl)purine-2,6-diamine
CID 155564722
N-[1-methyl-2-(1-piperidinylmethyl)-1H-benzimidazol-5-yl]-2-thiophenecarboxamide
CID 1250200
2-[1-(6-Aminopurin-9-yl)ethyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 24802592
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]thieno[3,2-d]pyrimidin-4-one
CID 24968747

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (CID 117080227) is N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3cccc(N(C)C)c3)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The InChIKey is NONXQLHWOKMIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8OS/c1-16(34)27-17-7-9-18(10-8-17)28-23-22-24(33(15-26-22)21-11-12-35-14-21)31-25(30-23)29-19-5-4-6-20(13-19)32(2)3/h4-15H,1-3H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide has a molecular weight of 484.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117080227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).