2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

C26H22FN9O4S — CID 166792542

About 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide

2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (PubChem CID 166792542) has the molecular formula C26H22FN9O4S and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

Molecular Properties

• Compound Name: 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• PubChem CID: 166792542
• Molecular Formula: C26H22FN9O4S
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide
• SMILES: CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)Nc3ncnc4[nH]ncc34)cc2)s1
• InChI: InChI=1S/C26H22FN9O4S/c1-13(23(29)39)36(16-6-4-15(27)5-7-16)26-34-22(28)21(41-26)20(38)14-2-8-17(9-3-14)40-11-19(37)33-24-18-10-32-35-25(18)31-12-30-24/h2-10,12-13H,11,28H2,1H3,(H2,29,39)(H2,30,31,32,33,35,37)
• InChIKey: SQHKHTTZYOBQHK-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 195.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The IUPAC name of 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide (CID 166792542) is 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide.

What is the SMILES notation for 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The canonical SMILES for 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is CC(C(N)=O)N(c1ccc(F)cc1)c1nc(N)c(C(=O)c2ccc(OCC(=O)Nc3ncnc4[nH]ncc34)cc2)s1.

What is the InChIKey of 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

The InChIKey is SQHKHTTZYOBQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O4S/c1-13(23(29)39)36(16-6-4-15(27)5-7-16)26-34-22(28)21(41-26)20(38)14-2-8-17(9-3-14)40-11-19(37)33-24-18-10-32-35-25(18)31-12-30-24/h2-10,12-13H,11,28H2,1H3,(H2,29,39)(H2,30,31,32,33,35,37).

What are the key properties of 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide?

2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide has a molecular weight of 575.59 g/mol, XLogP of 2.79, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[4-amino-5-[4-[2-oxo-2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)ethoxy]benzoyl]-1,3-thiazol-2-yl]-4-fluoroanilino)propanamide is sourced from PubChem (CID 166792542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).