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

C22H30N6OS2 — CID 16904586

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

2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904586) has the molecular formula C22H30N6OS2 and a molecular weight of 458.66 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904586
• Molecular Formula: C22H30N6OS2
• Molecular Weight: 458.66 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCSc1ccccc1C(=O)NCCn1ncc2c(NC(C)C)nc(SC(C)C)nc21
• InChI: InChI=1S/C22H30N6OS2/c1-6-30-18-10-8-7-9-16(18)21(29)23-11-12-28-20-17(13-24-28)19(25-14(2)3)26-22(27-20)31-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,23,29)(H,25,26,27)
• InChIKey: JCYPJTVDELIHRC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904586) is 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

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

The canonical SMILES for 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCSc1ccccc1C(=O)NCCn1ncc2c(NC(C)C)nc(SC(C)C)nc21.

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

The InChIKey is JCYPJTVDELIHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS2/c1-6-30-18-10-8-7-9-16(18)21(29)23-11-12-28-20-17(13-24-28)19(25-14(2)3)26-22(27-20)31-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,23,29)(H,25,26,27).

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

2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 458.66 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).