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

C22H22ClN7O2 — CID 146590543

IUPACN-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(NC(C)=O)nc1
InChIInChI=1S/C22H22ClN7O2/c1-12-16(23)8-14(6-7-24-21-19-22(27-10-26-19)29-11-28-21)20(32-3)18(12)15-4-5-17(25-9-15)30-13(2)31/h4-5,8-11H,6-7H2,1-3H3,(H,25,30,31)(H2,24,26,27,28,29)
InChIKeyONBLCKVJWGHCTL-UHFFFAOYSA-N
MW451.92 g/mol
LogP4.00
Rot. Bonds7

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

N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide (PubChem CID 146590543) 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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
PubChem CID146590543
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC NameN-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1ccc(NC(C)=O)nc1
InChIInChI=1S/C22H22ClN7O2/c1-12-16(23)8-14(6-7-24-21-19-22(27-10-26-19)29-11-28-21)20(32-3)18(12)15-4-5-17(25-9-15)30-13(2)31/h4-5,8-11H,6-7H2,1-3H3,(H,25,30,31)(H2,24,26,27,28,29)
InChIKeyONBLCKVJWGHCTL-UHFFFAOYSA-N
XLogP4.00
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide (CID 146590543) is N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide is COc1c(CCNc2ncnc3nc[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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
The InChIKey is ONBLCKVJWGHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-12-16(23)8-14(6-7-24-21-19-22(27-10-26-19)29-11-28-21)20(32-3)18(12)15-4-5-17(25-9-15)30-13(2)31/h4-5,8-11H,6-7H2,1-3H3,(H,25,30,31)(H2,24,26,27,28,29).
What are the key properties of N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide?
N-[5-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 451.92 g/mol, XLogP of 4.00, 7 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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 146590543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).