N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

C25H21N9OS — CID 117091914

IUPACN-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3nc4ccccc4n3C)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H21N9OS/c1-15(35)27-16-7-9-17(10-8-16)28-22-21-23(34(14-26-21)18-11-12-36-13-18)31-24(30-22)32-25-29-19-5-3-4-6-20(19)33(25)2/h3-14H,1-2H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyYDNONKYBAKIYIL-UHFFFAOYSA-N
MW495.57 g/mol
LogP5.21
Rot. Bonds6

About N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide

N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (PubChem CID 117091914) has the molecular formula C25H21N9OS and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
PubChem CID117091914
Molecular FormulaC25H21N9OS
Molecular Weight495.57 g/mol
Exact Mass495.16
IUPAC NameN-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3nc4ccccc4n3C)nc3c2ncn3-c2ccsc2)cc1
InChIInChI=1S/C25H21N9OS/c1-15(35)27-16-7-9-17(10-8-16)28-22-21-23(34(14-26-21)18-11-12-36-13-18)31-24(30-22)32-25-29-19-5-3-4-6-20(19)33(25)2/h3-14H,1-2H3,(H,27,35)(H2,28,29,30,31,32)
InChIKeyYDNONKYBAKIYIL-UHFFFAOYSA-N
XLogP5.21
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide (CID 117091914) is N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3nc4ccccc4n3C)nc3c2ncn3-c2ccsc2)cc1.
What is the InChIKey of N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
The InChIKey is YDNONKYBAKIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9OS/c1-15(35)27-16-7-9-17(10-8-16)28-22-21-23(34(14-26-21)18-11-12-36-13-18)31-24(30-22)32-25-29-19-5-3-4-6-20(19)33(25)2/h3-14H,1-2H3,(H,27,35)(H2,28,29,30,31,32).
What are the key properties of N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide has a molecular weight of 495.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(1-methylbenzimidazol-2-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117091914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).