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

C22H20ClN5O2 — CID 118732095

IUPAC1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C22H20ClN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-5-7-17(8-6-15)27-22(30)28(9-10-29)18-4-2-3-16(23)11-18/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyVUTKLNPFXCDBAP-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.62
Rot. Bonds5

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

1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732095) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732095
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12
InChIInChI=1S/C22H20ClN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-5-7-17(8-6-15)27-22(30)28(9-10-29)18-4-2-3-16(23)11-18/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyVUTKLNPFXCDBAP-UHFFFAOYSA-N
XLogP4.62
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 153433891
1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 139519594
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
3-(N-acetyl-3-chloroanilino)-N-(4-fluorophenyl)propanamide
CID 113127279
3-[4-(3-chlorophenoxy)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431565
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 122194168
3-(3-chlorophenyl)-1-[3-[(4-methylsulfanylphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 42705604
2-[N-[(3-chlorophenyl)carbamoyl]anilino]-N,N-dipentylacetamide
CID 18966478
N-methyl-3-[5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]aniline
CID 134547773

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732095) is 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(Cl)c4)cc3)c12.
What is the InChIKey of 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is VUTKLNPFXCDBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-5-7-17(8-6-15)27-22(30)28(9-10-29)18-4-2-3-16(23)11-18/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 421.89 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).