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

C25H26F2N8O — CID 164905540

IUPAC2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H26F2N8O/c1-16-6-7-17(33-20(36)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-28-23)21-22-24(31-14-29-21)32-15-30-22/h4-7,9,11,14-15H,2-3,8,10,12-13H2,1H3,(H,28,34)(H,33,36)(H,29,30,31,32)
InChIKeyHCWSMCONURRZQE-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.53
Rot. Bonds6

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

2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide (PubChem CID 164905540) has the molecular formula C25H26F2N8O and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
PubChem CID164905540
Molecular FormulaC25H26F2N8O
Molecular Weight492.53 g/mol
Exact Mass492.22
IUPAC Name2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide
SMILESCc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C25H26F2N8O/c1-16-6-7-17(33-20(36)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-28-23)21-22-24(31-14-29-21)32-15-30-22/h4-7,9,11,14-15H,2-3,8,10,12-13H2,1H3,(H,28,34)(H,33,36)(H,29,30,31,32)
InChIKeyHCWSMCONURRZQE-UHFFFAOYSA-N
XLogP4.53
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The IUPAC name of 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide (CID 164905540) is 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The canonical SMILES for 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide is Cc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
The InChIKey is HCWSMCONURRZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N8O/c1-16-6-7-17(33-20(36)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-28-23)21-22-24(31-14-29-21)32-15-30-22/h4-7,9,11,14-15H,2-3,8,10,12-13H2,1H3,(H,28,34)(H,33,36)(H,29,30,31,32).
What are the key properties of 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide?
2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide has a molecular weight of 492.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazepan-1-yl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]acetamide is sourced from PubChem (CID 164905540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).