1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C19H24FN9O — CID 118073538

About 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118073538) has the molecular formula C19H24FN9O and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118073538
• Molecular Formula: C19H24FN9O
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.21
• IUPAC Name: 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](F)C1
• InChI: InChI=1S/C19H24FN9O/c1-5-15(30)28-8-13(20)14(9-28)24-19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H2,23,24,25,26)/t13-,14-/m0/s1
• InChIKey: UDXYTRLHPLDWEW-KBPBESRZSA-N
• XLogP: 2.03
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
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-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 118073538) is 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](F)C1.

What is the InChIKey of 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is UDXYTRLHPLDWEW-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24FN9O/c1-5-15(30)28-8-13(20)14(9-28)24-19-25-17(23-12-6-22-27(4)7-12)16-18(26-19)29(10-21-16)11(2)3/h5-7,10-11,13-14H,1,8-9H2,2-4H3,(H2,23,24,25,26)/t13-,14-/m0/s1.

What are the key properties of 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 413.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-3-fluoro-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118073538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).