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

C136H129ClF3N31O11 — CID 157076695

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

1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 157076695) has the molecular formula C136H129ClF3N31O11 and a molecular weight of 2466.18 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 157076695
• Molecular Formula: C136H129ClF3N31O11
• Molecular Weight: 2466.18 g/mol
• Exact Mass: 2464.01
• IUPAC Name: 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(F)c4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4F)cc3)c12
• InChI: InChI=1S/C26H28N6O.C22H20ClN5O2.3C22H20FN5O2.C22H21N5O2/c1-19-17-27-25-23(19)24(28-18-29-25)20-9-11-21(12-10-20)30-26(33)32(22-7-3-2-4-8-22)16-15-31-13-5-6-14-31;1-14-12-24-21-19(14)20(25-13-26-21)15-6-8-16(9-7-15)27-22(30)28(10-11-29)18-5-3-2-4-17(18)23;1-14-12-24-21-19(14)20(25-13-26-21)15-2-6-17(7-3-15)27-22(30)28(10-11-29)18-8-4-16(23)5-9-18;1-14-12-24-21-19(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;1-14-12-24-21-19(14)20(25-13-26-21)15-6-8-16(9-7-15)27-22(30)28(10-11-29)18-5-3-2-4-17(18)23;1-15-13-23-21-19(15)20(24-14-25-21)16-7-9-17(10-8-16)26-22(29)27(11-12-28)18-5-3-2-4-6-18/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,30,33)(H,27,28,29);2*2-9,12-13,29H,10-11H2,1H3,(H,27,30)(H,24,25,26);2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26);2-9,12-13,29H,10-11H2,1H3,(H,27,30)(H,24,25,26);2-10,13-14,28H,11-12H2,1H3,(H,26,29)(H,23,24,25)
• InChIKey: ADBATDOUBCJBJN-UHFFFAOYSA-N
• XLogP: 25.96
• TPSA: 547.85 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.18
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 157076695) is 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN4CCCC4)c4ccccc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(F)cc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cccc(F)c4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4Cl)cc3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4F)cc3)c12.

What is the InChIKey of 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is ADBATDOUBCJBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O.C22H20ClN5O2.3C22H20FN5O2.C22H21N5O2/c1-19-17-27-25-23(19)24(28-18-29-25)20-9-11-21(12-10-20)30-26(33)32(22-7-3-2-4-8-22)16-15-31-13-5-6-14-31;1-14-12-24-21-19(14)20(25-13-26-21)15-6-8-16(9-7-15)27-22(30)28(10-11-29)18-5-3-2-4-17(18)23;1-14-12-24-21-19(14)20(25-13-26-21)15-2-6-17(7-3-15)27-22(30)28(10-11-29)18-8-4-16(23)5-9-18;1-14-12-24-21-19(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;1-14-12-24-21-19(14)20(25-13-26-21)15-6-8-16(9-7-15)27-22(30)28(10-11-29)18-5-3-2-4-17(18)23;1-15-13-23-21-19(15)20(24-14-25-21)16-7-9-17(10-8-16)26-22(29)27(11-12-28)18-5-3-2-4-6-18/h2-4,7-12,17-18H,5-6,13-16H2,1H3,(H,30,33)(H,27,28,29);2*2-9,12-13,29H,10-11H2,1H3,(H,27,30)(H,24,25,26);2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26);2-9,12-13,29H,10-11H2,1H3,(H,27,30)(H,24,25,26);2-10,13-14,28H,11-12H2,1H3,(H,26,29)(H,23,24,25).

What are the key properties of 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea?

1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 2466.18 g/mol, XLogP of 25.96, 31 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(3-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(4-fluorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea;1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenylurea;3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-phenyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 157076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).