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

C24H23ClFN5O2 — CID 118732109

IUPAC1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFN5O2/c1-14-15(2)29-23-21(14)22(27-13-28-23)16-4-9-20(19(26)12-16)30-24(32)31(10-11-33-3)18-7-5-17(25)6-8-18/h4-9,12-13H,10-11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyOBXKCXDQQXDOSZ-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.72
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea (PubChem CID 118732109) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea
PubChem CID118732109
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFN5O2/c1-14-15(2)29-23-21(14)22(27-13-28-23)16-4-9-20(19(26)12-16)30-24(32)31(10-11-33-3)18-7-5-17(25)6-8-18/h4-9,12-13H,10-11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyOBXKCXDQQXDOSZ-UHFFFAOYSA-N
XLogP5.72
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

SR7826
CID 45381385
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 54063522
3-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
CID 155529389
(3-Chloro-phenyl)-(5-methyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine
CID 10568777
(3-Chloro-phenyl)-(6-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine
CID 10616753
N-(3-Chlorophenyl)-5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-4-amine
CID 10692159
6-(4-aminophenyl)-4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine
CID 21262612
1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 45381386
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-phenylurea
CID 68521184
3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
CID 68522320
1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 102532131
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]urea
CID 102532132

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea (CID 118732109) is 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1ccc(-c2ncnc3[nH]c(C)c(C)c23)cc1F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea?
The InChIKey is OBXKCXDQQXDOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-14-15(2)29-23-21(14)22(27-13-28-23)16-4-9-20(19(26)12-16)30-24(32)31(10-11-33-3)18-7-5-17(25)6-8-18/h4-9,12-13H,10-11H2,1-3H3,(H,30,32)(H,27,28,29).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea?
1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea has a molecular weight of 467.93 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-fluorophenyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 118732109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).