[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C27H36FN7O4 — CID 171798425

About [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798425) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 171798425
• Molecular Formula: C27H36FN7O4
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.28
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: C=C(F)C(=O)N1CCC(OC(=O)N2CC3C(C2)C3Nc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)C1
• InChI: InChI=1S/C27H36FN7O4/c1-15(2)19-11-29-35-23(10-22(31-25(19)35)30-17-5-8-38-9-6-17)32-24-20-13-34(14-21(20)24)27(37)39-18-4-7-33(12-18)26(36)16(3)28/h10-11,15,17-18,20-21,24,32H,3-9,12-14H2,1-2H3,(H,30,31)
• InChIKey: JHHAQCSVEKXOEV-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.01
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] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798425) is [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=C(F)C(=O)N1CCC(OC(=O)N2CC3C(C2)C3Nc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)C1.

What is the InChIKey of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is JHHAQCSVEKXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-15(2)19-11-29-35-23(10-22(31-25(19)35)30-17-5-8-38-9-6-17)32-24-20-13-34(14-21(20)24)27(37)39-18-4-7-33(12-18)26(36)16(3)28/h10-11,15,17-18,20-21,24,32H,3-9,12-14H2,1-2H3,(H,30,31).

What are the key properties of [1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

[1-(2-fluoroprop-2-enoyl)pyrrolidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.01, 7 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] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171798425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).