1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea

C21H18FN5O2 — CID 58930961

IUPAC1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCc1[nH]c2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2c1C
InChIInChI=1S/C21H18FN5O2/c1-12-13(2)25-19-18(12)20(24-11-23-19)29-17-9-7-16(8-10-17)27-21(28)26-15-5-3-14(22)4-6-15/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyVTKRLWQUHGXVTG-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.15
Rot. Bonds4

About 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea

1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 58930961) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
PubChem CID58930961
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCc1[nH]c2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2c1C
InChIInChI=1S/C21H18FN5O2/c1-12-13(2)25-19-18(12)20(24-11-23-19)29-17-9-7-16(8-10-17)27-21(28)26-15-5-3-14(22)4-6-15/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28)
InChIKeyVTKRLWQUHGXVTG-UHFFFAOYSA-N
XLogP5.15
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 155206361
1-(4-fluorophenyl)-3-[4-[[6-[(4-methylpiperazin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]urea
CID 58931412
1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]urea;4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 159683979
ethyl 5-[(4-fluorophenyl)carbamoylamino]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 959507
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)urea
CID 155206380
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 155206373
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
2,2,2-trifluoro-N-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetamide
CID 170214177

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea (CID 58930961) is 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea is Cc1[nH]c2ncnc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2c1C.
What is the InChIKey of 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is VTKRLWQUHGXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-12-13(2)25-19-18(12)20(24-11-23-19)29-17-9-7-16(8-10-17)27-21(28)26-15-5-3-14(22)4-6-15/h3-11H,1-2H3,(H,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea?
1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 391.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 58930961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).