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

C22H21N5O2 — CID 118732110

IUPAC3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)N(C)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C22H21N5O2/c1-14-12-23-21-19(14)20(24-13-25-21)15-4-8-17(9-5-15)27(2)22(28)26-16-6-10-18(29-3)11-7-16/h4-13H,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyGUOXILPRENYZHU-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.61
Rot. Bonds4

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

3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732110) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732110
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)N(C)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C22H21N5O2/c1-14-12-23-21-19(14)20(24-13-25-21)15-4-8-17(9-5-15)27(2)22(28)26-16-6-10-18(29-3)11-7-16/h4-13H,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyGUOXILPRENYZHU-UHFFFAOYSA-N
XLogP4.61
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732110) is 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is COc1ccc(NC(=O)N(C)c2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is GUOXILPRENYZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-12-23-21-19(14)20(24-13-25-21)15-4-8-17(9-5-15)27(2)22(28)26-16-6-10-18(29-3)11-7-16/h4-13H,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 387.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methyl-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).