4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H26F5N11O — CID 144862212

About 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 144862212) has the molecular formula C22H26F5N11O and a molecular weight of 555.52 g/mol. Its IUPAC name is 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 144862212
• Molecular Formula: C22H26F5N11O
• Molecular Weight: 555.52 g/mol
• Exact Mass: 555.22
• IUPAC Name: 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)N(N)/C=C(\N)C1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21
• InChI: InChI=1S/C22H26F5N11O/c1-9(2)38(30)8-11(28)20(3)13-15(29)34-17(35-16(13)36-19(20)39)14-10-7-31-37(4)18(10)33-12(32-14)5-6-21(23,24)22(25,26)27/h7-9H,5-6,28,30H2,1-4H3,(H3,29,34,35,36,39)/b11-8-
• InChIKey: FTQIHUSJNBASNS-FLIBITNWSA-N
• XLogP: 2.13
• TPSA: 179.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 144862212) is 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)N(N)/C=C(\N)C1(C)C(=O)Nc2nc(-c3nc(CCC(F)(F)C(F)(F)F)nc4c3cnn4C)nc(N)c21.

What is the InChIKey of 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is FTQIHUSJNBASNS-FLIBITNWSA-N. The full InChI is InChI=1S/C22H26F5N11O/c1-9(2)38(30)8-11(28)20(3)13-15(29)34-17(35-16(13)36-19(20)39)14-10-7-31-37(4)18(10)33-12(32-14)5-6-21(23,24)22(25,26)27/h7-9H,5-6,28,30H2,1-4H3,(H3,29,34,35,36,39)/b11-8-.

What are the key properties of 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 555.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[(Z)-1-amino-2-[amino(propan-2-yl)amino]ethenyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 144862212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).