1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C21H16F4N6O — CID 166169667

IUPAC1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H16F4N6O/c1-31-9-14(17-18(26)27-10-28-19(17)31)11-2-5-13(6-3-11)29-20(32)30-16-8-12(21(23,24)25)4-7-15(16)22/h2-10H,1H3,(H2,26,27,28)(H2,29,30,32)
InChIKeyOMHGCYSKYSHPLI-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.02
Rot. Bonds3

About 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 166169667) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID166169667
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H16F4N6O/c1-31-9-14(17-18(26)27-10-28-19(17)31)11-2-5-13(6-3-11)29-20(32)30-16-8-12(21(23,24)25)4-7-15(16)22/h2-10H,1H3,(H2,26,27,28)(H2,29,30,32)
InChIKeyOMHGCYSKYSHPLI-UHFFFAOYSA-N
XLogP5.02
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 166169667) is 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cn1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is OMHGCYSKYSHPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c1-31-9-14(17-18(26)27-10-28-19(17)31)11-2-5-13(6-3-11)29-20(32)30-16-8-12(21(23,24)25)4-7-15(16)22/h2-10H,1H3,(H2,26,27,28)(H2,29,30,32).
What are the key properties of 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 444.39 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 166169667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).