N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine

C21H24Cl2N6O2 — CID 57379594

IUPACN-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(C2CCOC2)C1
InChIInChI=1S/C21H24Cl2N6O2/c1-11(28-21-18-20(25-9-24-18)26-10-27-21)14-5-15(22)17(23)16(19(14)30-2)12-6-29(7-12)13-3-4-31-8-13/h5,9-13H,3-4,6-8H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYGTFRHCKFZMETK-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.03
Rot. Bonds6

About N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine

N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine (PubChem CID 57379594) has the molecular formula C21H24Cl2N6O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
PubChem CID57379594
Molecular FormulaC21H24Cl2N6O2
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC NameN-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(C2CCOC2)C1
InChIInChI=1S/C21H24Cl2N6O2/c1-11(28-21-18-20(25-9-24-18)26-10-27-21)14-5-15(22)17(23)16(19(14)30-2)12-6-29(7-12)13-3-4-31-8-13/h5,9-13H,3-4,6-8H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyYGTFRHCKFZMETK-UHFFFAOYSA-N
XLogP4.03
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 88536327
N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
CID 57379852
N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
CID 88540327
N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251192
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
N-[1-[5-chloro-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
N-[1-[5-chloro-8-(3-phenylpyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251354
1-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]quinolin-8-yl]pyrrolidin-3-ol
CID 76736168
N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 88536177
N-[1-[5-chloro-8-(4-phenylpiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251195
8-chloro-N-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66821892
N-[1-[5-chloro-8-(3-fluoropiperidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53250859

Frequently Asked Questions

What is the IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine (CID 57379594) is N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(C2CCOC2)C1.
What is the InChIKey of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is YGTFRHCKFZMETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O2/c1-11(28-21-18-20(25-9-24-18)26-10-27-21)14-5-15(22)17(23)16(19(14)30-2)12-6-29(7-12)13-3-4-31-8-13/h5,9-13H,3-4,6-8H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 463.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57379594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).