[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate

C28H39FN6O4 — CID 171798215

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate (PubChem CID 171798215) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate
• PubChem CID: 171798215
• Molecular Formula: C28H39FN6O4
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.30
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)C2CCC(Nc3cc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C28H39FN6O4/c1-17(2)23-15-30-35-25(14-24(33-26(23)35)31-21-9-12-38-13-10-21)32-20-6-4-19(5-7-20)28(37)39-22-8-11-34(16-22)27(36)18(3)29/h14-15,17,19-22,32H,3-13,16H2,1-2H3,(H,31,33)
• InChIKey: ZMEGSSRJJSNLTR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.04
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-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate (CID 171798215) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)C2CCC(Nc3cc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate?

The InChIKey is ZMEGSSRJJSNLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-17(2)23-15-30-35-25(14-24(33-26(23)35)31-21-9-12-38-13-10-21)32-20-6-4-19(5-7-20)28(37)39-22-8-11-34(16-22)27(36)18(3)29/h14-15,17,19-22,32H,3-13,16H2,1-2H3,(H,31,33).

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171798215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).