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

C20H24Cl2N6O2 — CID 57379852

IUPACN-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
SMILESCOCCN1CC(c2c(Cl)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)C1
InChIInChI=1S/C20H24Cl2N6O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)13-6-14(21)16(22)15(18(13)30-3)12-7-28(8-12)4-5-29-2/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyPHTUYZCMNYMTBR-UHFFFAOYSA-N
MW451.36 g/mol
LogP3.89
Rot. Bonds8

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

N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine (PubChem CID 57379852) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
PubChem CID57379852
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC NameN-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine
SMILESCOCCN1CC(c2c(Cl)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)C1
InChIInChI=1S/C20H24Cl2N6O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)13-6-14(21)16(22)15(18(13)30-3)12-7-28(8-12)4-5-29-2/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyPHTUYZCMNYMTBR-UHFFFAOYSA-N
XLogP3.89
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.89
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
CID 57379594
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-[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-3-(3-ethoxyphenyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536317
N-[1-[5-chloro-3-(2-fluoro-4-pyridinyl)-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536261
N-[1-[5-chloro-8-(3-methoxypyrrolidin-1-yl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 53251192
8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66822497
N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
N-[5-[5-chloro-2-methoxy-6-methyl-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-2-pyridinyl]acetamide
CID 88536177
N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 94432733
[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-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
CID 88536181

Frequently Asked Questions

What is the IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine (CID 57379852) is N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine is COCCN1CC(c2c(Cl)c(Cl)cc(C(C)Nc3ncnc4nc[nH]c34)c2OC)C1.
What is the InChIKey of N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is PHTUYZCMNYMTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2/c1-11(27-20-17-19(24-9-23-17)25-10-26-20)13-6-14(21)16(22)15(18(13)30-3)12-7-28(8-12)4-5-29-2/h6,9-12H,4-5,7-8H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine?
N-[1-[4,5-dichloro-2-methoxy-3-[1-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 451.36 g/mol, XLogP of 3.89, 8 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-(2-methoxyethyl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57379852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).