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

C18H21BrN6OS — CID 16900969

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

4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900969) has the molecular formula C18H21BrN6OS and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16900969
• Molecular Formula: C18H21BrN6OS
• Molecular Weight: 449.38 g/mol
• Exact Mass: 448.07
• IUPAC Name: 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(Br)cc3)c2n1
• InChI: InChI=1S/C18H21BrN6OS/c1-11(2)22-15-14-10-21-25(16(14)24-18(23-15)27-3)9-8-20-17(26)12-4-6-13(19)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,22,23,24)
• InChIKey: LQNDQKDINJCMHC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.38
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900969) is 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3ccc(Br)cc3)c2n1.

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

The InChIKey is LQNDQKDINJCMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6OS/c1-11(2)22-15-14-10-21-25(16(14)24-18(23-15)27-3)9-8-20-17(26)12-4-6-13(19)7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,20,26)(H,22,23,24).

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

4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 449.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).