N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C18H19FN4O2 — CID 137351915

IUPACN-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21
InChIInChI=1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyWSLNKDCNHNOGHL-CYBMUJFWSA-N
MW342.37 g/mol
LogP3.41
Rot. Bonds4

About N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 137351915) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID137351915
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC NameN-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21
InChIInChI=1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyWSLNKDCNHNOGHL-CYBMUJFWSA-N
XLogP3.41
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 137351915) is N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21.
What is the InChIKey of N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is WSLNKDCNHNOGHL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-23-7-6-15-17(23)18(21-11-20-15)22-14-5-4-12(19)9-16(14)25-13-3-2-8-24-10-13/h4-7,9,11,13H,2-3,8,10H2,1H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 342.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(3R)-oxan-3-yl]oxyphenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 137351915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).