1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

C22H26FN5O3 — CID 166532052

IUPAC1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H26FN5O3/c1-13(2)19(20-14(3)17-10-15(23)4-5-18(17)31-20)27-22(29)26-16-11-24-21(25-12-16)28-6-8-30-9-7-28/h4-5,10-13,19H,6-9H2,1-3H3,(H2,26,27,29)/t19-/m0/s1
InChIKeyJJKCYOKNGMZIPV-IBGZPJMESA-N
MW427.48 g/mol
LogP4.03
Rot. Bonds5

About 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (PubChem CID 166532052) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
PubChem CID166532052
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H26FN5O3/c1-13(2)19(20-14(3)17-10-15(23)4-5-18(17)31-20)27-22(29)26-16-11-24-21(25-12-16)28-6-8-30-9-7-28/h4-5,10-13,19H,6-9H2,1-3H3,(H2,26,27,29)/t19-/m0/s1
InChIKeyJJKCYOKNGMZIPV-IBGZPJMESA-N
XLogP4.03
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea (CID 166532052) is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is Cc1c([C@@H](NC(=O)Nc2cnc(N3CCOCC3)nc2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
The InChIKey is JJKCYOKNGMZIPV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-13(2)19(20-14(3)17-10-15(23)4-5-18(17)31-20)27-22(29)26-16-11-24-21(25-12-16)28-6-8-30-9-7-28/h4-5,10-13,19H,6-9H2,1-3H3,(H2,26,27,29)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea?
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea has a molecular weight of 427.48 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(2-morpholin-4-ylpyrimidin-5-yl)urea is sourced from PubChem (CID 166532052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).