N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C22H21ClF3N9O2S — CID 25151057

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25151057) has the molecular formula C22H21ClF3N9O2S and a molecular weight of 567.99 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25151057
• Molecular Formula: C22H21ClF3N9O2S
• Molecular Weight: 567.99 g/mol
• Exact Mass: 567.12
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc2c1cnn2CCN(C)C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H21ClF3N9O2S/c1-11(32-20(37)17-12-7-31-35(5-4-34(2)3)18(12)30-10-29-17)21-28-9-15(38-21)19(36)33-16-6-13(22(24,25)26)14(23)8-27-16/h6-11H,4-5H2,1-3H3,(H,32,37)(H,27,33,36)
• InChIKey: RBCWYDKDOBCARG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 130.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.99
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25151057) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1cnn2CCN(C)C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is RBCWYDKDOBCARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N9O2S/c1-11(32-20(37)17-12-7-31-35(5-4-34(2)3)18(12)30-10-29-17)21-28-9-15(38-21)19(36)33-16-6-13(22(24,25)26)14(23)8-27-16/h6-11H,4-5H2,1-3H3,(H,32,37)(H,27,33,36).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 567.99 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25151057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).