propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate

C20H24FN7O3 — CID 140558450

About propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate

propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate (PubChem CID 140558450) has the molecular formula C20H24FN7O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• PubChem CID: 140558450
• Molecular Formula: C20H24FN7O3
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.19
• IUPAC Name: propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate
• SMILES: CC(C)OC(=O)Cn1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
• InChI: InChI=1S/C20H24FN7O3/c1-10(2)31-15(29)9-28-8-13(6-24-28)25-20-23-7-14(21)19(27-20)26-17-12-4-3-11(5-12)16(17)18(22)30/h3-4,6-8,10-12,16-17H,5,9H2,1-2H3,(H2,22,30)(H2,23,25,26,27)/t11-,12+,16+,17-/m1/s1
• InChIKey: INKBSSQMCNXVSE-FCLUMBPUSA-N
• XLogP: 1.60
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The IUPAC name of propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate (CID 140558450) is propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The canonical SMILES for propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate is CC(C)OC(=O)Cn1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1.

What is the InChIKey of propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

The InChIKey is INKBSSQMCNXVSE-FCLUMBPUSA-N. The full InChI is InChI=1S/C20H24FN7O3/c1-10(2)31-15(29)9-28-8-13(6-24-28)25-20-23-7-14(21)19(27-20)26-17-12-4-3-11(5-12)16(17)18(22)30/h3-4,6-8,10-12,16-17H,5,9H2,1-2H3,(H2,22,30)(H2,23,25,26,27)/t11-,12+,16+,17-/m1/s1.

What are the key properties of propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate?

propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate has a molecular weight of 429.46 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]acetate is sourced from PubChem (CID 140558450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).