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

C21H18FN5O2 — CID 122194166

IUPAC1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cc1
InChIInChI=1S/C21H18FN5O2/c1-12-10-23-20-18(12)19(24-11-25-20)13-3-8-17(16(22)9-13)27-21(28)26-14-4-6-15(29-2)7-5-14/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyGKSKIDCXRNOUPX-UHFFFAOYSA-N
MW391.41 g/mol
LogP4.73
Rot. Bonds4

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

1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 122194166) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea
PubChem CID122194166
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cc1
InChIInChI=1S/C21H18FN5O2/c1-12-10-23-20-18(12)19(24-11-25-20)13-3-8-17(16(22)9-13)27-21(28)26-14-4-6-15(29-2)7-5-14/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyGKSKIDCXRNOUPX-UHFFFAOYSA-N
XLogP4.73
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

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CID 11560856
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CID 139210950
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
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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-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea (CID 122194166) is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2F)cc1.
What is the InChIKey of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is GKSKIDCXRNOUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-12-10-23-20-18(12)19(24-11-25-20)13-3-8-17(16(22)9-13)27-21(28)26-14-4-6-15(29-2)7-5-14/h3-11H,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-(4-methoxyphenyl)urea?
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 391.41 g/mol, XLogP of 4.73, 4 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-(4-methoxyphenyl)urea is sourced from PubChem (CID 122194166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).