1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

C21H26FN9O — CID 118073700

About 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one

1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (PubChem CID 118073700) has the molecular formula C21H26FN9O and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
• PubChem CID: 118073700
• Molecular Formula: C21H26FN9O
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.22
• IUPAC Name: 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)CC2(F)C1
• InChI: InChI=1S/C21H26FN9O/c1-5-16(32)29-7-14-8-30(11-21(14,22)10-29)20-26-18(25-15-6-24-28(4)9-15)17-19(27-20)31(12-23-17)13(2)3/h5-6,9,12-14H,1,7-8,10-11H2,2-4H3,(H,25,26,27)
• InChIKey: KEURJZVSMDSCPA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one (CID 118073700) is 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is C=CC(=O)N1CC2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)CC2(F)C1.

What is the InChIKey of 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?

The InChIKey is KEURJZVSMDSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN9O/c1-5-16(32)29-7-14-8-30(11-21(14,22)10-29)20-26-18(25-15-6-24-28(4)9-15)17-19(27-20)31(12-23-17)13(2)3/h5-6,9,12-14H,1,7-8,10-11H2,2-4H3,(H,25,26,27).

What are the key properties of 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one?

1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one has a molecular weight of 439.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3a-fluoro-2-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 118073700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).