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

C19H20Cl2F2N6O — CID 88540327

IUPACN-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(CC(F)F)C1
InChIInChI=1S/C19H20Cl2F2N6O/c1-30-17-10(2-3-24-18-16-19(26-8-25-16)28-9-27-18)4-12(20)15(21)14(17)11-5-29(6-11)7-13(22)23/h4,8-9,11,13H,2-3,5-7H2,1H3,(H2,24,25,26,27,28)
InChIKeyGCKIBYPZSISBDB-UHFFFAOYSA-N
MW457.31 g/mol
LogP3.99
Rot. Bonds8

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

N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88540327) has the molecular formula C19H20Cl2F2N6O and a molecular weight of 457.31 g/mol. Its IUPAC name is N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
PubChem CID88540327
Molecular FormulaC19H20Cl2F2N6O
Molecular Weight457.31 g/mol
Exact Mass456.10
IUPAC NameN-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(CC(F)F)C1
InChIInChI=1S/C19H20Cl2F2N6O/c1-30-17-10(2-3-24-18-16-19(26-8-25-16)28-9-27-18)4-12(20)15(21)14(17)11-5-29(6-11)7-13(22)23/h4,8-9,11,13H,2-3,5-7H2,1H3,(H2,24,25,26,27,28)
InChIKeyGCKIBYPZSISBDB-UHFFFAOYSA-N
XLogP3.99
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine (CID 88540327) is N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine is COc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(CC(F)F)C1.
What is the InChIKey of N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is GCKIBYPZSISBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F2N6O/c1-30-17-10(2-3-24-18-16-19(26-8-25-16)28-9-27-18)4-12(20)15(21)14(17)11-5-29(6-11)7-13(22)23/h4,8-9,11,13H,2-3,5-7H2,1H3,(H2,24,25,26,27,28).
What are the key properties of N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine?
N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 457.31 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4,5-dichloro-3-[1-(2,2-difluoroethyl)azetidin-3-yl]-2-methoxyphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).