1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea

C20H17FN6O — CID 122194167

IUPAC1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cn1
InChIInChI=1S/C20H17FN6O/c1-11-8-23-19-17(11)18(24-10-25-19)13-4-6-16(15(21)7-13)27-20(28)26-14-5-3-12(2)22-9-14/h3-10H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyGKWAUBXPUOQJON-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.42
Rot. Bonds3

About 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea

1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 122194167) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID122194167
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cn1
InChIInChI=1S/C20H17FN6O/c1-11-8-23-19-17(11)18(24-10-25-19)13-4-6-16(15(21)7-13)27-20(28)26-14-5-3-12(2)22-9-14/h3-10H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyGKWAUBXPUOQJON-UHFFFAOYSA-N
XLogP4.42
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea (CID 122194167) is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cn1.
What is the InChIKey of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is GKWAUBXPUOQJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-11-8-23-19-17(11)18(24-10-25-19)13-4-6-16(15(21)7-13)27-20(28)26-14-5-3-12(2)22-9-14/h3-10H,1-2H3,(H,23,24,25)(H2,26,27,28).
What are the key properties of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea?
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 376.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 122194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).