N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide

C25H27N7O3 — CID 70685615

IUPACN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C25H27N7O3/c1-34-19-7-6-16(12-20(19)35-2)21-22-23(28-14-27-22)32-25(31-21)30-18-5-3-4-17(13-18)29-24(33)15-8-10-26-11-9-15/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,33)(H2,27,28,30,31,32)
InChIKeyKSGQCBIEDABXGB-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.72
Rot. Bonds7

About N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide

N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 70685615) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide
PubChem CID70685615
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC NameN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C25H27N7O3/c1-34-19-7-6-16(12-20(19)35-2)21-22-23(28-14-27-22)32-25(31-21)30-18-5-3-4-17(13-18)29-24(33)15-8-10-26-11-9-15/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,33)(H2,27,28,30,31,32)
InChIKeyKSGQCBIEDABXGB-UHFFFAOYSA-N
XLogP3.72
TPSA126.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 70685615) is N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide is COc1ccc(-c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc3nc[nH]c23)cc1OC.
What is the InChIKey of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is KSGQCBIEDABXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-34-19-7-6-16(12-20(19)35-2)21-22-23(28-14-27-22)32-25(31-21)30-18-5-3-4-17(13-18)29-24(33)15-8-10-26-11-9-15/h3-7,12-15,26H,8-11H2,1-2H3,(H,29,33)(H2,27,28,30,31,32).
What are the key properties of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide?
N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 70685615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).