1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

C22H23FN6O2 — CID 166531915

IUPAC1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N3CC(C#N)C3)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H23FN6O2/c1-12(2)19(20-13(3)17-6-15(23)4-5-18(17)31-20)28-22(30)27-16-8-25-21(26-9-16)29-10-14(7-24)11-29/h4-6,8-9,12,14,19H,10-11H2,1-3H3,(H2,27,28,30)/t19-/m0/s1
InChIKeyPISDLUFNGIHXTJ-IBGZPJMESA-N
MW422.46 g/mol
LogP4.15
Rot. Bonds5

About 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea

1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (PubChem CID 166531915) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
PubChem CID166531915
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea
SMILESCc1c([C@@H](NC(=O)Nc2cnc(N3CC(C#N)C3)nc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C22H23FN6O2/c1-12(2)19(20-13(3)17-6-15(23)4-5-18(17)31-20)28-22(30)27-16-8-25-21(26-9-16)29-10-14(7-24)11-29/h4-6,8-9,12,14,19H,10-11H2,1-3H3,(H2,27,28,30)/t19-/m0/s1
InChIKeyPISDLUFNGIHXTJ-IBGZPJMESA-N
XLogP4.15
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?
The IUPAC name of 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea (CID 166531915) is 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is Cc1c([C@@H](NC(=O)Nc2cnc(N3CC(C#N)C3)nc2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?
The InChIKey is PISDLUFNGIHXTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-12(2)19(20-13(3)17-6-15(23)4-5-18(17)31-20)28-22(30)27-16-8-25-21(26-9-16)29-10-14(7-24)11-29/h4-6,8-9,12,14,19H,10-11H2,1-3H3,(H2,27,28,30)/t19-/m0/s1.
What are the key properties of 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea?
1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea has a molecular weight of 422.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyanoazetidin-1-yl)pyrimidin-5-yl]-3-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]urea is sourced from PubChem (CID 166531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).