[1-(2-fluoroprop-2-enoyl)azetidin-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

C26H34FN7O4 — CID 171798429

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]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C26H34FN7O4/c1-14(2)18-9-28-34-22(8-21(30-24(18)34)29-16-4-6-37-7-5-16)31-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h8-9,14,16-17,19-20,23,31H,3-7,10-13H2,1-2H3,(H,29,30)
InChIKeyAJPOGYOMWOISJX-UHFFFAOYSA-N
MW527.60 g/mol
LogP2.62
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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 171798429) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID171798429
Molecular FormulaC26H34FN7O4
Molecular Weight527.60 g/mol
Exact Mass527.27
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]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)C1
InChIInChI=1S/C26H34FN7O4/c1-14(2)18-9-28-34-22(8-21(30-24(18)34)29-16-4-6-37-7-5-16)31-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h8-9,14,16-17,19-20,23,31H,3-7,10-13H2,1-2H3,(H,29,30)
InChIKeyAJPOGYOMWOISJX-UHFFFAOYSA-N
XLogP2.62
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.62
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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Related Compounds

(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl 4-{[5-methyl-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}piperidine-1-carboxylate
CID 138608760
Cdk7-IN-4
CID 138608764
(E)-1-(4-(((8-isopropyl-2-((tetrahydro-2H-pyran-4-yl)amino)pyrazolo[1,5-a] [1,3,5]triazin-4-yl)amino)methyl)piperidin-1-yl)-4-(pyrrolidin-1-yl)but-2-en-1-one
CID 122517770
[(3R)-1-[(Z)-2-fluoro-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enoyl]pyrrolidin-3-yl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 164164291
[1-(2-Fluoroprop-2-enoyl)pyrrolidin-3-yl] 4-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carboxylate
CID 171798192
[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
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 5-[[5-(oxan-4-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 171798200
[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
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798222
[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171798268
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 6-[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171798277
[1-(2-fluoroprop-2-enoyl)azetidin-3-yl] 4-[[[5-[(3R)-piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
CID 171798285

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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 171798429) 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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=C(F)C(=O)N1CC(OC(=O)N2CC3C(C2)C3Nc2cc(NC3CCOCC3)nc3c(C(C)C)cnn23)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]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is AJPOGYOMWOISJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-14(2)18-9-28-34-22(8-21(30-24(18)34)29-16-4-6-37-7-5-16)31-23-19-12-33(13-20(19)23)26(36)38-17-10-32(11-17)25(35)15(3)27/h8-9,14,16-17,19-20,23,31H,3-7,10-13H2,1-2H3,(H,29,30).
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]-3-azabicyclo[3.1.0]hexane-3-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]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 2.62, 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]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 171798429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).