3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide

C18H29ClN6O2S — CID 16904768

About 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide

3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 16904768) has the molecular formula C18H29ClN6O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
• PubChem CID: 16904768
• Molecular Formula: C18H29ClN6O2S
• Molecular Weight: 428.99 g/mol
• Exact Mass: 428.18
• IUPAC Name: 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide
• SMILES: COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)(C)CCl
• InChI: InChI=1S/C18H29ClN6O2S/c1-12(2)28-17-23-14(20-7-9-27-5)13-10-22-25(15(13)24-17)8-6-21-16(26)18(3,4)11-19/h10,12H,6-9,11H2,1-5H3,(H,21,26)(H,20,23,24)
• InChIKey: VGNFYDXPFLBKCM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.99
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide?

The IUPAC name of 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide (CID 16904768) is 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)C(C)(C)CCl.

What is the InChIKey of 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide?

The InChIKey is VGNFYDXPFLBKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN6O2S/c1-12(2)28-17-23-14(20-7-9-27-5)13-10-22-25(15(13)24-17)8-6-21-16(26)18(3,4)11-19/h10,12H,6-9,11H2,1-5H3,(H,21,26)(H,20,23,24).

What are the key properties of 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide?

3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 428.99 g/mol, XLogP of 2.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16904768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).