4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C23H22F5N9O2 — CID 122616777

About 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 122616777) has the molecular formula C23H22F5N9O2 and a molecular weight of 551.48 g/mol. Its IUPAC name is 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 122616777
• Molecular Formula: C23H22F5N9O2
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.18
• IUPAC Name: 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C(=O)NC3CC3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C23H22F5N9O2/c1-37-18-11(8-30-37)14(32-12(33-18)6-7-21(24,25)23(26,27)28)17-34-15(29)13-16(35-17)36-20(39)22(13,9-2-3-9)19(38)31-10-4-5-10/h8-10H,2-7H2,1H3,(H,31,38)(H3,29,34,35,36,39)
• InChIKey: LUZCIFBFQKKMCF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 153.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 122616777) is 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C(=O)NC3CC3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21.

What is the InChIKey of 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is LUZCIFBFQKKMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N9O2/c1-37-18-11(8-30-37)14(32-12(33-18)6-7-21(24,25)23(26,27)28)17-34-15(29)13-16(35-17)36-20(39)22(13,9-2-3-9)19(38)31-10-4-5-10/h8-10H,2-7H2,1H3,(H,31,38)(H3,29,34,35,36,39).

What are the key properties of 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N,5-dicyclopropyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 122616777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).