N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide

C22H22ClN7O2 — CID 88536177

IUPACN-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(NC(C)=O)nc1
InChIInChI=1S/C22H22ClN7O2/c1-11-16(23)7-15(12(2)29-22-19-21(26-9-25-19)27-10-28-22)20(32-4)18(11)14-5-6-17(24-8-14)30-13(3)31/h5-10,12H,1-4H3,(H,24,30,31)(H2,25,26,27,28,29)
InChIKeyPAFUQIRCVMEAOR-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.52
Rot. Bonds6

About N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide

N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide (PubChem CID 88536177) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
PubChem CID88536177
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC NameN-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(NC(C)=O)nc1
InChIInChI=1S/C22H22ClN7O2/c1-11-16(23)7-15(12(2)29-22-19-21(26-9-25-19)27-10-28-22)20(32-4)18(11)14-5-6-17(24-8-14)30-13(3)31/h5-10,12H,1-4H3,(H,24,30,31)(H2,25,26,27,28,29)
InChIKeyPAFUQIRCVMEAOR-UHFFFAOYSA-N
XLogP4.52
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorobenzamide
CID 57380535
N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 146590543
5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluoro-N,N-dimethylbenzamide
CID 88536284
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
[4-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 88536215
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
N-[4-[3-chloro-2-methyl-6-phenyl-5-[1-(7H-purin-6-ylamino)ethyl]phenyl]phenyl]acetamide
CID 88536364
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536221
2-[[5-[3-[1-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 89425146
2-[[5-[3-[1-[[6-amino-5-(1-aminoethyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 90385093
2-[[5-[3-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-5-chloro-2-methoxy-6-methylphenyl]-2-pyridinyl]amino]ethanol
CID 89425840
6-chloro-3-ethoxy-2-[6-(1-hydroxyethyl)-3-pyridinyl]-4-[1-(7H-purin-6-ylamino)ethyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 88536163

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide (CID 88536177) is N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(NC(C)=O)nc1.
What is the InChIKey of N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The InChIKey is PAFUQIRCVMEAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-11-16(23)7-15(12(2)29-22-19-21(26-9-25-19)27-10-28-22)20(32-4)18(11)14-5-6-17(24-8-14)30-13(3)31/h5-10,12H,1-4H3,(H,24,30,31)(H2,25,26,27,28,29).
What are the key properties of N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 451.92 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 88536177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).