7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

C24H22Cl2N12OS — CID 161124246

About 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 161124246) has the molecular formula C24H22Cl2N12OS and a molecular weight of 597.50 g/mol. Its IUPAC name is 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 161124246
• Molecular Formula: C24H22Cl2N12OS
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.11
• IUPAC Name: 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• SMILES: Cn1ncc2ncnc(Cl)c21.Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c21
• InChI: InChI=1S/C18H17ClN8OS.C6H5ClN4/c1-27-15-14(9-24-27)22-10-23-16(15)20-6-5-13-8-21-18(29-13)26-17(28)25-12-4-2-3-11(19)7-12;1-11-5-4(2-10-11)8-3-9-6(5)7/h2-4,7-10H,5-6H2,1H3,(H,20,22,23)(H2,21,25,26,28);2-3H,1H3
• InChIKey: ULIQYGCIIRHXBE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 153.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (CID 161124246) is 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is Cn1ncc2ncnc(Cl)c21.Cn1ncc2ncnc(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)c21.

What is the InChIKey of 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The InChIKey is ULIQYGCIIRHXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8OS.C6H5ClN4/c1-27-15-14(9-24-27)22-10-23-16(15)20-6-5-13-8-21-18(29-13)26-17(28)25-12-4-2-3-11(19)7-12;1-11-5-4(2-10-11)8-3-9-6(5)7/h2-4,7-10H,5-6H2,1H3,(H,20,22,23)(H2,21,25,26,28);2-3H,1H3.

What are the key properties of 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 597.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-methylpyrazolo[4,5-d]pyrimidine;1-(3-chlorophenyl)-3-[5-[2-[(1-methylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 161124246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).