1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C20H16FN5O — CID 45381386

IUPAC1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C20H16FN5O/c1-12-10-22-19-17(12)18(23-11-24-19)13-5-7-15(8-6-13)25-20(27)26-16-4-2-3-14(21)9-16/h2-11H,1H3,(H,22,23,24)(H2,25,26,27)
InChIKeyLJVJBPUZSHCEND-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.72
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 45381386) has the molecular formula C20H16FN5O and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID45381386
Molecular FormulaC20H16FN5O
Molecular Weight361.38 g/mol
Exact Mass361.13
IUPAC Name1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIInChI=1S/C20H16FN5O/c1-12-10-22-19-17(12)18(23-11-24-19)13-5-7-15(8-6-13)25-20(27)26-16-4-2-3-14(21)9-16/h2-11H,1H3,(H,22,23,24)(H2,25,26,27)
InChIKeyLJVJBPUZSHCEND-UHFFFAOYSA-N
XLogP4.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 45381386) is 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is LJVJBPUZSHCEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O/c1-12-10-22-19-17(12)18(23-11-24-19)13-5-7-15(8-6-13)25-20(27)26-16-4-2-3-14(21)9-16/h2-11H,1H3,(H,22,23,24)(H2,25,26,27).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 361.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 45381386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).