2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide

C25H28N8O — CID 164905649

IUPAC2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCCCC2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H28N8O/c1-17-8-9-18(31-21(34)14-33-11-4-2-3-5-12-33)13-20(17)32-24-19(7-6-10-26-24)22-23-25(29-15-27-22)30-16-28-23/h6-10,13,15-16H,2-5,11-12,14H2,1H3,(H,26,32)(H,31,34)(H,27,28,29,30)
InChIKeyHAHQQQXPHSSNGQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.28
Rot. Bonds6

About 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide

2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide (PubChem CID 164905649) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
PubChem CID164905649
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCCCC2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H28N8O/c1-17-8-9-18(31-21(34)14-33-11-4-2-3-5-12-33)13-20(17)32-24-19(7-6-10-26-24)22-23-25(29-15-27-22)30-16-28-23/h6-10,13,15-16H,2-5,11-12,14H2,1H3,(H,26,32)(H,31,34)(H,27,28,29,30)
InChIKeyHAHQQQXPHSSNGQ-UHFFFAOYSA-N
XLogP4.28
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide with MolForge

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Related Compounds

2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
CID 164905540
4-chloro-3-methyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 118720458
3-(dimethylamino)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 73331320
2-cyclopropyl-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]pyridine-4-carboxamide
CID 164905409
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905495
5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 169200027
N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-6-(trifluoromethyl)indole-1-carboxamide
CID 169200056
2,6-difluorocyclohexa-1,3-diene;N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,2-oxazolidine-2-carboxamide
CID 170576105
4-chloro-3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 164905442
2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane
CID 164905814
4-methoxy-1-N-methyl-3-N-[3-(7H-purin-6-yl)-2-pyridinyl]benzene-1,3-diamine
CID 130321821
3,5-difluoro-N-[2-fluoro-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]benzamide
CID 139548472

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide (CID 164905649) is 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide is Cc1ccc(NC(=O)CN2CCCCCC2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The InChIKey is HAHQQQXPHSSNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-17-8-9-18(31-21(34)14-33-11-4-2-3-5-12-33)13-20(17)32-24-19(7-6-10-26-24)22-23-25(29-15-27-22)30-16-28-23/h6-10,13,15-16H,2-5,11-12,14H2,1H3,(H,26,32)(H,31,34)(H,27,28,29,30).
What are the key properties of 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide is sourced from PubChem (CID 164905649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).