3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C20H25BrN6OS — CID 16904501

About 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904501) has the molecular formula C20H25BrN6OS and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904501
• Molecular Formula: C20H25BrN6OS
• Molecular Weight: 477.43 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C20H25BrN6OS/c1-12(2)24-17-16-11-23-27(18(16)26-20(25-17)29-13(3)4)9-8-22-19(28)14-6-5-7-15(21)10-14/h5-7,10-13H,8-9H2,1-4H3,(H,22,28)(H,24,25,26)
• InChIKey: GMFDPJVTNXRMFH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.43
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904501) is 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CC(C)Nc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1cccc(Br)c1.

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

The InChIKey is GMFDPJVTNXRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6OS/c1-12(2)24-17-16-11-23-27(18(16)26-20(25-17)29-13(3)4)9-8-22-19(28)14-6-5-7-15(21)10-14/h5-7,10-13H,8-9H2,1-4H3,(H,22,28)(H,24,25,26).

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

3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 477.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).