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

C25H28F2N9OS+ — CID 123880156

About 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (PubChem CID 123880156) has the molecular formula C25H28F2N9OS+ and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
• PubChem CID: 123880156
• Molecular Formula: C25H28F2N9OS+
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea
• SMILES: C[N+]1(c2cc(F)cc(F)c2NC(=O)Nc2csc(C3CCCN(c4ncnc5[nH]ncc45)C3)n2)CCCC1
• InChI: InChI=1S/C25H27F2N9OS/c1-36(7-2-3-8-36)19-10-16(26)9-18(27)21(19)33-25(37)32-20-13-38-24(31-20)15-5-4-6-35(12-15)23-17-11-30-34-22(17)28-14-29-23/h9-11,13-15H,2-8,12H2,1H3,(H2-,28,29,30,32,33,34,37)/p+1
• InChIKey: ZSURKBFQHPKPPD-UHFFFAOYSA-O
• XLogP: 4.85
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea (CID 123880156) is 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-3-[2-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,3-thiazol-4-yl]urea is C[N+]1(c2cc(F)cc(F)c2NC(=O)Nc2csc(C3CCCN(c4ncnc5[nH]ncc45)C3)n2)CCCC1.

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

The InChIKey is ZSURKBFQHPKPPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27F2N9OS/c1-36(7-2-3-8-36)19-10-16(26)9-18(27)21(19)33-25(37)32-20-13-38-24(31-20)15-5-4-6-35(12-15)23-17-11-30-34-22(17)28-14-29-23/h9-11,13-15H,2-8,12H2,1H3,(H2-,28,29,30,32,33,34,37)/p+1.

What are the key properties of 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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 540.62 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-difluoro-6-(1-methylpyrrolidin-1-ium-1-yl)phenyl]-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 123880156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).