1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

C24H25F2N9OS — CID 67035984

About 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea

1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (PubChem CID 67035984) has the molecular formula C24H25F2N9OS and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
• PubChem CID: 67035984
• Molecular Formula: C24H25F2N9OS
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.19
• IUPAC Name: 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
• SMILES: O=C(Nc1csc(C2CCCN(c3ncnc4[nH]ncc34)C2)n1)Nc1c(F)cc(F)cc1N1CCCC1
• InChI: InChI=1S/C24H25F2N9OS/c25-15-8-17(26)20(18(9-15)34-5-1-2-6-34)32-24(36)31-19-12-37-23(30-19)14-4-3-7-35(11-14)22-16-10-29-33-21(16)27-13-28-22/h8-10,12-14H,1-7,11H2,(H2,31,32,36)(H,27,28,29,33)
• InChIKey: SJFREDZPOYVLAG-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?

The IUPAC name of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (CID 67035984) is 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea.

What is the SMILES notation for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?

The canonical SMILES for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is O=C(Nc1csc(C2CCCN(c3ncnc4[nH]ncc34)C2)n1)Nc1c(F)cc(F)cc1N1CCCC1.

What is the InChIKey of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?

The InChIKey is SJFREDZPOYVLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N9OS/c25-15-8-17(26)20(18(9-15)34-5-1-2-6-34)32-24(36)31-19-12-37-23(30-19)14-4-3-7-35(11-14)22-16-10-29-33-21(16)27-13-28-22/h8-10,12-14H,1-7,11H2,(H2,31,32,36)(H,27,28,29,33).

What are the key properties of 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea?

1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea has a molecular weight of 525.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluoro-6-pyrrolidin-1-ylphenyl)-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 67035984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).