[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C29H29N7O2S — CID 23936087

IUPAC[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccccc1CNc1nc(N2CCN(C(=O)c3cccs3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C29H29N7O2S/c1-38-23-11-6-5-10-22(23)18-30-26-25-27(36(20-31-25)19-21-8-3-2-4-9-21)33-29(32-26)35-15-13-34(14-16-35)28(37)24-12-7-17-39-24/h2-12,17,20H,13-16,18-19H2,1H3,(H,30,32,33)
InChIKeyNXTBIRUNICAORK-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.52
Rot. Bonds8

About [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 23936087) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID23936087
Molecular FormulaC29H29N7O2S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC Name[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccccc1CNc1nc(N2CCN(C(=O)c3cccs3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C29H29N7O2S/c1-38-23-11-6-5-10-22(23)18-30-26-25-27(36(20-31-25)19-21-8-3-2-4-9-21)33-29(32-26)35-15-13-34(14-16-35)28(37)24-12-7-17-39-24/h2-12,17,20H,13-16,18-19H2,1H3,(H,30,32,33)
InChIKeyNXTBIRUNICAORK-UHFFFAOYSA-N
XLogP4.52
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 23992148
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
[4-[9-[(2-chlorophenyl)methyl]-6-[(4-fluorophenyl)methylamino]purin-2-yl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 23741308
4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23964231
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302210
N-[(2-methoxyphenyl)methyl]-1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 146059648
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
[4-[9-benzyl-6-(2-ethylhexylamino)purin-2-yl]piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 23827202
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17428471
N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133282779

Frequently Asked Questions

What is the IUPAC name of [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 23936087) is [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccccc1CNc1nc(N2CCN(C(=O)c3cccs3)CC2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is NXTBIRUNICAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-38-23-11-6-5-10-22(23)18-30-26-25-27(36(20-31-25)19-21-8-3-2-4-9-21)33-29(32-26)35-15-13-34(14-16-35)28(37)24-12-7-17-39-24/h2-12,17,20H,13-16,18-19H2,1H3,(H,30,32,33).
What are the key properties of [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 539.67 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-benzyl-6-[(2-methoxyphenyl)methylamino]purin-2-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 23936087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).