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

C27H38FN7O4 — CID 171798525

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

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 171798525) has the molecular formula C27H38FN7O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 171798525
• Molecular Formula: C27H38FN7O4
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.30
• IUPAC Name: [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: C=C(F)C(=O)N1CC(OC(=O)N2CCC(CNc3cc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1
• InChI: InChI=1S/C27H38FN7O4/c1-17(2)22-14-30-35-24(12-23(32-25(22)35)31-20-6-10-38-11-7-20)29-13-19-4-8-33(9-5-19)27(37)39-21-15-34(16-21)26(36)18(3)28/h12,14,17,19-21,29H,3-11,13,15-16H2,1-2H3,(H,31,32)
• InChIKey: XWUWKSNBAKAYRB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 113.33 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	543.64
LogP ≤ 5	3.40
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)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate (CID 171798525) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CCC(CNc3cc(NC4CCOCC4)nc4c(C(C)C)cnn34)CC2)C1.

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

The InChIKey is XWUWKSNBAKAYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O4/c1-17(2)22-14-30-35-24(12-23(32-25(22)35)31-20-6-10-38-11-7-20)29-13-19-4-8-33(9-5-19)27(37)39-21-15-34(16-21)26(36)18(3)28/h12,14,17,19-21,29H,3-11,13,15-16H2,1-2H3,(H,31,32).

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

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 3.40, 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)azetidin-3-yl] 4-[[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171798525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).