2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C26H27F3N8O3S — CID 25152013

About 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152013) has the molecular formula C26H27F3N8O3S and a molecular weight of 588.62 g/mol. Its IUPAC name is 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25152013
• Molecular Formula: C26H27F3N8O3S
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C26H27F3N8O3S/c1-15(34-24(39)21-19-12-33-36(2)22(19)32-14-31-21)25-30-13-20(41-25)23(38)35-17-9-16(26(27,28)29)10-18(11-17)40-8-7-37-5-3-4-6-37/h9-15H,3-8H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: ICSXQZLCOCDZDY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 25152013) is 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)s1.

What is the InChIKey of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ICSXQZLCOCDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3S/c1-15(34-24(39)21-19-12-33-36(2)22(19)32-14-31-21)25-30-13-20(41-25)23(38)35-17-9-16(26(27,28)29)10-18(11-17)40-8-7-37-5-3-4-6-37/h9-15H,3-8H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).