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

C23H23N5O3 — CID 118732100

IUPAC1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIInChI=1S/C23H23N5O3/c1-15-13-24-22-20(15)21(25-14-26-22)16-7-9-17(10-8-16)27-23(30)28(11-12-29)18-5-3-4-6-19(18)31-2/h3-10,13-14,29H,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyXSFHUPCPTPMEMU-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.97
Rot. Bonds6

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

1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732100) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732100
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1
InChIInChI=1S/C23H23N5O3/c1-15-13-24-22-20(15)21(25-14-26-22)16-7-9-17(10-8-16)27-23(30)28(11-12-29)18-5-3-4-6-19(18)31-2/h3-10,13-14,29H,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyXSFHUPCPTPMEMU-UHFFFAOYSA-N
XLogP3.97
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732100) is 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is COc1ccccc1N(CCO)C(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is XSFHUPCPTPMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-13-24-22-20(15)21(25-14-26-22)16-7-9-17(10-8-16)27-23(30)28(11-12-29)18-5-3-4-6-19(18)31-2/h3-10,13-14,29H,11-12H2,1-2H3,(H,27,30)(H,24,25,26).
What are the key properties of 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 417.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).