1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea

C27H22FN7O2 — CID 25105828

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea
SMILESCc1ncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H22FN7O2/c1-17-30-15-25(26(32-17)18-6-4-3-5-7-18)34-27(36)33-23-9-8-20(12-22(23)28)37-21-10-11-29-24(13-21)19-14-31-35(2)16-19/h3-16H,1-2H3,(H2,33,34,36)
InChIKeyMDDVBVIUOHBTCR-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.82
Rot. Bonds6

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea (PubChem CID 25105828) has the molecular formula C27H22FN7O2 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea
PubChem CID25105828
Molecular FormulaC27H22FN7O2
Molecular Weight495.52 g/mol
Exact Mass495.18
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea
SMILESCc1ncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H22FN7O2/c1-17-30-15-25(26(32-17)18-6-4-3-5-7-18)34-27(36)33-23-9-8-20(12-22(23)28)37-21-10-11-29-24(13-21)19-14-31-35(2)16-19/h3-16H,1-2H3,(H2,33,34,36)
InChIKeyMDDVBVIUOHBTCR-UHFFFAOYSA-N
XLogP5.82
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea (CID 25105828) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea is Cc1ncc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea?
The InChIKey is MDDVBVIUOHBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O2/c1-17-30-15-25(26(32-17)18-6-4-3-5-7-18)34-27(36)33-23-9-8-20(12-22(23)28)37-21-10-11-29-24(13-21)19-14-31-35(2)16-19/h3-16H,1-2H3,(H2,33,34,36).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea has a molecular weight of 495.52 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-methyl-4-phenylpyrimidin-5-yl)urea is sourced from PubChem (CID 25105828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).