5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine

C45H50N15O2+ — CID 177160801

About 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine

5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine (PubChem CID 177160801) has the molecular formula C45H50N15O2+ and a molecular weight of 833.00 g/mol. Its IUPAC name is 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

Molecular Properties

• Compound Name: 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• PubChem CID: 177160801
• Molecular Formula: C45H50N15O2+
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.43
• IUPAC Name: 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine
• SMILES: C=C(C)c1ccc(-c2c(-c3nn(C(C)C)c4nc[n+](CC(C)c5cnc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5C)c(N)c34)noc2C2CC2)nc1C
• InChI: InChI=1S/C45H49N15O2/c1-20(2)28-14-15-30(52-24(28)8)31-37(56-61-39(31)26-10-11-26)36-34-42(47)58(19-51-45(34)60(55-36)22(5)6)17-23(7)29-16-48-43(53-25(29)9)32-38(57-62-40(32)27-12-13-27)35-33-41(46)49-18-50-44(33)59(54-35)21(3)4/h14-16,18-19,21-23,26-27,47H,1,10-13,17H2,2-9H3,(H2,46,49,50,54)/p+1
• InChIKey: PWTFIZSNFVXOAB-UHFFFAOYSA-O
• XLogP: 8.22
• TPSA: 220.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The IUPAC name of 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine (CID 177160801) is 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine.

What is the SMILES notation for 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The canonical SMILES for 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine is C=C(C)c1ccc(-c2c(-c3nn(C(C)C)c4nc[n+](CC(C)c5cnc(-c6c(-c7nn(C(C)C)c8ncnc(N)c78)noc6C6CC6)nc5C)c(N)c34)noc2C2CC2)nc1C.

What is the InChIKey of 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

The InChIKey is PWTFIZSNFVXOAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H49N15O2/c1-20(2)28-14-15-30(52-24(28)8)31-37(56-61-39(31)26-10-11-26)36-34-42(47)58(19-51-45(34)60(55-36)22(5)6)17-23(7)29-16-48-43(53-25(29)9)32-38(57-62-40(32)27-12-13-27)35-33-41(46)49-18-50-44(33)59(54-35)21(3)4/h14-16,18-19,21-23,26-27,47H,1,10-13,17H2,2-9H3,(H2,46,49,50,54)/p+1.

What are the key properties of 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine?

5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine has a molecular weight of 833.00 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-4-methylpyrimidin-5-yl]propyl]-3-[5-cyclopropyl-4-(6-methyl-5-prop-1-en-2-yl-2-pyridinyl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-ium-4-amine is sourced from PubChem (CID 177160801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).