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

C23H23N5O2 — CID 118732099

IUPAC1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C23H23N5O2/c1-15-3-9-19(10-4-15)28(11-12-29)23(30)27-18-7-5-17(6-8-18)21-20-16(2)13-24-22(20)26-14-25-21/h3-10,13-14,29H,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyORBGUTWDZNLYOS-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.27
Rot. Bonds5

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

1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732099) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732099
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C23H23N5O2/c1-15-3-9-19(10-4-15)28(11-12-29)23(30)27-18-7-5-17(6-8-18)21-20-16(2)13-24-22(20)26-14-25-21/h3-10,13-14,29H,11-12H2,1-2H3,(H,27,30)(H,24,25,26)
InChIKeyORBGUTWDZNLYOS-UHFFFAOYSA-N
XLogP4.27
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732099) is 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1ccc(N(CCO)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is ORBGUTWDZNLYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-3-9-19(10-4-15)28(11-12-29)23(30)27-18-7-5-17(6-8-18)21-20-16(2)13-24-22(20)26-14-25-21/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-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 401.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-1-(4-methylphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).