4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C24H33N7O4S2 — CID 16904417

About 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16904417) has the molecular formula C24H33N7O4S2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16904417
• Molecular Formula: C24H33N7O4S2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.20
• IUPAC Name: 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C24H33N7O4S2/c1-4-9-25-21-20-16-27-31(22(20)29-24(28-21)36-17(2)3)11-10-26-23(32)18-5-7-19(8-6-18)37(33,34)30-12-14-35-15-13-30/h5-8,16-17H,4,9-15H2,1-3H3,(H,26,32)(H,25,28,29)
• InChIKey: KKMVVGBPDSWOIC-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The IUPAC name of 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16904417) is 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The InChIKey is KKMVVGBPDSWOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4S2/c1-4-9-25-21-20-16-27-31(22(20)29-24(28-21)36-17(2)3)11-10-26-23(32)18-5-7-19(8-6-18)37(33,34)30-12-14-35-15-13-30/h5-8,16-17H,4,9-15H2,1-3H3,(H,26,32)(H,25,28,29).

What are the key properties of 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 547.71 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-ylsulfonyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16904417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).