N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

C18H21ClN6O — CID 88540664

IUPACN-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CNC1
InChIInChI=1S/C18H21ClN6O/c1-10-13(19)5-11(16(26-2)14(10)12-6-20-7-12)3-4-21-17-15-18(23-8-22-15)25-9-24-17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyLUYUYUXTLQLOOQ-UHFFFAOYSA-N
MW372.86 g/mol
LogP2.66
Rot. Bonds6

About N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88540664) has the molecular formula C18H21ClN6O and a molecular weight of 372.86 g/mol. Its IUPAC name is N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88540664
Molecular FormulaC18H21ClN6O
Molecular Weight372.86 g/mol
Exact Mass372.15
IUPAC NameN-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CNC1
InChIInChI=1S/C18H21ClN6O/c1-10-13(19)5-11(16(26-2)14(10)12-6-20-7-12)3-4-21-17-15-18(23-8-22-15)25-9-24-17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyLUYUYUXTLQLOOQ-UHFFFAOYSA-N
XLogP2.66
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 88540664) is N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is COc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CNC1.
What is the InChIKey of N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is LUYUYUXTLQLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O/c1-10-13(19)5-11(16(26-2)14(10)12-6-20-7-12)3-4-21-17-15-18(23-8-22-15)25-9-24-17/h5,8-9,12,20H,3-4,6-7H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 372.86 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(azetidin-3-yl)-5-chloro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88540664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).