N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine

C21H20ClFN6O — CID 57379113

IUPACN-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c(C)c(-c2cncc(F)c2)c1OC
InChIInChI=1S/C21H20ClFN6O/c1-4-16(29-21-18-20(26-9-25-18)27-10-28-21)14-6-15(22)11(2)17(19(14)30-3)12-5-13(23)8-24-7-12/h5-10,16H,4H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyNBSQDIOEZBGHDN-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.09
Rot. Bonds6

About N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine

N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine (PubChem CID 57379113) has the molecular formula C21H20ClFN6O and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine
PubChem CID57379113
Molecular FormulaC21H20ClFN6O
Molecular Weight426.88 g/mol
Exact Mass426.14
IUPAC NameN-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c(C)c(-c2cncc(F)c2)c1OC
InChIInChI=1S/C21H20ClFN6O/c1-4-16(29-21-18-20(26-9-25-18)27-10-28-21)14-6-15(22)11(2)17(19(14)30-3)12-5-13(23)8-24-7-12/h5-10,16H,4H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyNBSQDIOEZBGHDN-UHFFFAOYSA-N
XLogP5.09
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine (CID 57379113) is N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine is CCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c(C)c(-c2cncc(F)c2)c1OC.
What is the InChIKey of N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine?
The InChIKey is NBSQDIOEZBGHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O/c1-4-16(29-21-18-20(26-9-25-18)27-10-28-21)14-6-15(22)11(2)17(19(14)30-3)12-5-13(23)8-24-7-12/h5-10,16H,4H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine?
N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine has a molecular weight of 426.88 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-3-(5-fluoro-3-pyridinyl)-2-methoxy-4-methylphenyl]propyl]-7H-purin-6-amine is sourced from PubChem (CID 57379113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).