4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide

C27H22N8OS — CID 45115625

IUPAC4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C27H22N8OS/c36-27(30-18-9-10-18)17-7-5-16(6-8-17)24-33-25(28-13-22-31-20-3-1-2-4-21(20)32-22)23-26(34-24)35(15-29-23)19-11-12-37-14-19/h1-8,11-12,14-15,18H,9-10,13H2,(H,30,36)(H,31,32)(H,28,33,34)
InChIKeyDFWGYJORGXAXOS-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.92
Rot. Bonds7

About 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide

4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide (PubChem CID 45115625) has the molecular formula C27H22N8OS and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
PubChem CID45115625
Molecular FormulaC27H22N8OS
Molecular Weight506.60 g/mol
Exact Mass506.16
IUPAC Name4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C27H22N8OS/c36-27(30-18-9-10-18)17-7-5-16(6-8-17)24-33-25(28-13-22-31-20-3-1-2-4-21(20)32-22)23-26(34-24)35(15-29-23)19-11-12-37-14-19/h1-8,11-12,14-15,18H,9-10,13H2,(H,30,36)(H,31,32)(H,28,33,34)
InChIKeyDFWGYJORGXAXOS-UHFFFAOYSA-N
XLogP4.92
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
CID 117081549
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117089901
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
4-[4-(1H-benzimidazol-2-ylmethylamino)-6-methoxy-1,3,5-triazin-2-yl]-N-cyclopropylbenzamide
CID 117082126
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-2-(1-benzothiophen-3-yl)-9-phenylpurin-6-amine
CID 117082013
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(cyclopropylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 117092012
N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
2-[[2-(3-aminophenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethanol
CID 117091353
4-[2-[[2-(4-methoxyphenyl)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117084437

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide (CID 45115625) is 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)c3ncn(-c4ccsc4)c3n2)cc1.
What is the InChIKey of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide?
The InChIKey is DFWGYJORGXAXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8OS/c36-27(30-18-9-10-18)17-7-5-16(6-8-17)24-33-25(28-13-22-31-20-3-1-2-4-21(20)32-22)23-26(34-24)35(15-29-23)19-11-12-37-14-19/h1-8,11-12,14-15,18H,9-10,13H2,(H,30,36)(H,31,32)(H,28,33,34).
What are the key properties of 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide?
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide has a molecular weight of 506.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 45115625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).