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

C43H32FN9O3 — CID 159683979

IUPAC1-(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
SMILESNc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1
InChIInChI=1S/C25H18FN5O2.C18H14N4O/c26-17-6-8-18(9-7-17)29-25(32)30-19-10-12-20(13-11-19)33-24-21-14-22(16-4-2-1-3-5-16)31-23(21)27-15-28-24;19-13-6-8-14(9-7-13)23-18-15-10-16(12-4-2-1-3-5-12)22-17(15)20-11-21-18/h1-15H,(H,27,28,31)(H2,29,30,32);1-11H,19H2,(H,20,21,22)
InChIKeyMVOBQQUIVBNZHE-UHFFFAOYSA-N
MW741.79 g/mol
LogP10.20
Rot. Bonds8

About 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

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 (PubChem CID 159683979) has the molecular formula C43H32FN9O3 and a molecular weight of 741.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159683979
Molecular FormulaC43H32FN9O3
Molecular Weight741.79 g/mol
Exact Mass741.26
IUPAC Name1-(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
SMILESNc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1
InChIInChI=1S/C25H18FN5O2.C18H14N4O/c26-17-6-8-18(9-7-17)29-25(32)30-19-10-12-20(13-11-19)33-24-21-14-22(16-4-2-1-3-5-16)31-23(21)27-15-28-24;19-13-6-8-14(9-7-13)23-18-15-10-16(12-4-2-1-3-5-12)22-17(15)20-11-21-18/h1-15H,(H,27,28,31)(H2,29,30,32);1-11H,19H2,(H,20,21,22)
InChIKeyMVOBQQUIVBNZHE-UHFFFAOYSA-N
XLogP10.20
TPSA168.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.79
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324
2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 58931204
1-(4-fluorophenyl)-3-[4-[(2-phenyl-4-pyridinyl)oxy]phenyl]urea;4-[(2-phenyl-4-pyridinyl)oxy]aniline
CID 158881866
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-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
CID 58930961
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
CID 155206361
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
3-[4-(3-methoxyphenoxy)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]aniline
CID 46855835
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
1-[2-chloro-4-[[6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 58272937
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)urea
CID 155206380

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1.O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3[nH]c(-c4ccccc4)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is MVOBQQUIVBNZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2.C18H14N4O/c26-17-6-8-18(9-7-17)29-25(32)30-19-10-12-20(13-11-19)33-24-21-14-22(16-4-2-1-3-5-16)31-23(21)27-15-28-24;19-13-6-8-14(9-7-13)23-18-15-10-16(12-4-2-1-3-5-12)22-17(15)20-11-21-18/h1-15H,(H,27,28,31)(H2,29,30,32);1-11H,19H2,(H,20,21,22).
What are the key properties of 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?
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 has a molecular weight of 741.79 g/mol, XLogP of 10.20, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159683979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).