4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C22H29N7O5S — CID 16903409

About 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16903409) has the molecular formula C22H29N7O5S and a molecular weight of 503.59 g/mol. Its IUPAC name is 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• PubChem CID: 16903409
• Molecular Formula: C22H29N7O5S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.20
• IUPAC Name: 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
• SMILES: CCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])c2n1
• InChI: InChI=1S/C22H29N7O5S/c1-6-9-35-22-26-19(25-13(2)3)15-12-24-28(20(15)27-22)8-7-23-21(30)14-10-17(33-4)18(34-5)11-16(14)29(31)32/h10-13H,6-9H2,1-5H3,(H,23,30)(H,25,26,27)
• InChIKey: XRTKUWXICLOXRL-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 146.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The IUPAC name of 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16903409) is 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The canonical SMILES for 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])c2n1.

What is the InChIKey of 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

The InChIKey is XRTKUWXICLOXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O5S/c1-6-9-35-22-26-19(25-13(2)3)15-12-24-28(20(15)27-22)8-7-23-21(30)14-10-17(33-4)18(34-5)11-16(14)29(31)32/h10-13H,6-9H2,1-5H3,(H,23,30)(H,25,26,27).

What are the key properties of 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?

4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 503.59 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethoxy-2-nitro-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16903409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).