N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

C19H19FN8O — CID 88536221

IUPACN-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1cnc(N)nc1
InChIInChI=1S/C19H19FN8O/c1-9-13(20)4-12(16(29-3)14(9)11-5-22-19(21)23-6-11)10(2)28-18-15-17(25-7-24-15)26-8-27-18/h4-8,10H,1-3H3,(H2,21,22,23)(H2,24,25,26,27,28)
InChIKeyKJZGOSJCBJEGCO-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.02
Rot. Bonds5

About N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine

N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536221) has the molecular formula C19H19FN8O and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
PubChem CID88536221
Molecular FormulaC19H19FN8O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC NameN-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1cnc(N)nc1
InChIInChI=1S/C19H19FN8O/c1-9-13(20)4-12(16(29-3)14(9)11-5-22-19(21)23-6-11)10(2)28-18-15-17(25-7-24-15)26-8-27-18/h4-8,10H,1-3H3,(H2,21,22,23)(H2,24,25,26,27,28)
InChIKeyKJZGOSJCBJEGCO-UHFFFAOYSA-N
XLogP3.02
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine (CID 88536221) is N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1cnc(N)nc1.
What is the InChIKey of N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
The InChIKey is KJZGOSJCBJEGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O/c1-9-13(20)4-12(16(29-3)14(9)11-5-22-19(21)23-6-11)10(2)28-18-15-17(25-7-24-15)26-8-27-18/h4-8,10H,1-3H3,(H2,21,22,23)(H2,24,25,26,27,28).
What are the key properties of N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine?
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine has a molecular weight of 394.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).