[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C24H26FN5O3 — CID 135539060

IUPAC[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H26FN5O3/c1-15-2-4-17(19(25)12-15)23(32)16-3-5-21(31)18(13-16)20-14-22(29-24(26)28-20)27-6-7-30-8-10-33-11-9-30/h2-5,12-14,31H,6-11H2,1H3,(H3,26,27,28,29)
InChIKeyJUWBYARBRCIOJD-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.85
Rot. Bonds7

About [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135539060) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135539060
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCN4CCOCC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C24H26FN5O3/c1-15-2-4-17(19(25)12-15)23(32)16-3-5-21(31)18(13-16)20-14-22(29-24(26)28-20)27-6-7-30-8-10-33-11-9-30/h2-5,12-14,31H,6-11H2,1H3,(H3,26,27,28,29)
InChIKeyJUWBYARBRCIOJD-UHFFFAOYSA-N
XLogP2.85
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135539060) is [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(NCCN4CCOCC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is JUWBYARBRCIOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-15-2-4-17(19(25)12-15)23(32)16-3-5-21(31)18(13-16)20-14-22(29-24(26)28-20)27-6-7-30-8-10-33-11-9-30/h2-5,12-14,31H,6-11H2,1H3,(H3,26,27,28,29).
What are the key properties of [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 451.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135539060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).