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

C21H28N6OS — CID 16904474

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

3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904474) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904474
• Molecular Formula: C21H28N6OS
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.20
• IUPAC Name: 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: Cc1cccc(C(=O)NCCn2ncc3c(NC(C)C)nc(SC(C)C)nc32)c1
• InChI: InChI=1S/C21H28N6OS/c1-13(2)24-18-17-12-23-27(19(17)26-21(25-18)29-14(3)4)10-9-22-20(28)16-8-6-7-15(5)11-16/h6-8,11-14H,9-10H2,1-5H3,(H,22,28)(H,24,25,26)
• InChIKey: HFCPDLSKROXJID-UHFFFAOYSA-N
• XLogP: 3.89
• 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	412.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904474) is 3-methyl-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-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is Cc1cccc(C(=O)NCCn2ncc3c(NC(C)C)nc(SC(C)C)nc32)c1.

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

The InChIKey is HFCPDLSKROXJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-13(2)24-18-17-12-23-27(19(17)26-21(25-18)29-14(3)4)10-9-22-20(28)16-8-6-7-15(5)11-16/h6-8,11-14H,9-10H2,1-5H3,(H,22,28)(H,24,25,26).

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

3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 412.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).