[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

C27H36FN7O4 — CID 171798195

IUPAC[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1
InChIInChI=1S/C27H36FN7O4/c1-16(2)21-11-29-35-23(8-22(32-24(21)35)30-18-4-6-38-7-5-18)31-19-9-27(10-19)14-34(15-27)26(37)39-20-12-33(13-20)25(36)17(3)28/h8,11,16,18-20,31H,3-7,9-10,12-15H2,1-2H3,(H,30,32)
InChIKeyPVPGDEQKUHHNSG-UHFFFAOYSA-N
MW541.63 g/mol
LogP3.15
Rot. Bonds7

About [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 171798195) has the molecular formula C27H36FN7O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID171798195
Molecular FormulaC27H36FN7O4
Molecular Weight541.63 g/mol
Exact Mass541.28
IUPAC Name[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1
InChIInChI=1S/C27H36FN7O4/c1-16(2)21-11-29-35-23(8-22(32-24(21)35)30-18-4-6-38-7-5-18)31-19-9-27(10-19)14-34(15-27)26(37)39-20-12-33(13-20)25(36)17(3)28/h8,11,16,18-20,31H,3-7,9-10,12-15H2,1-2H3,(H,30,32)
InChIKeyPVPGDEQKUHHNSG-UHFFFAOYSA-N
XLogP3.15
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 171798195) is [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3(CC(Nc4cc(NC5CCOCC5)nc5c(C(C)C)cnn45)C3)C2)C1.
What is the InChIKey of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is PVPGDEQKUHHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O4/c1-16(2)21-11-29-35-23(8-22(32-24(21)35)30-18-4-6-38-7-5-18)31-19-9-27(10-19)14-34(15-27)26(37)39-20-12-33(13-20)25(36)17(3)28/h8,11,16,18-20,31H,3-7,9-10,12-15H2,1-2H3,(H,30,32).
What are the key properties of [1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 3.15, 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)azetidin-3-yl] 6-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171798195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).