(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one

C29H32FN5O3 — CID 146717418

IUPAC(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
SMILESNc1ncnc(OC2CC3(C2)CN(C(=O)/C=C/CN2CC(F)C2)C3)c1-c1ccc(OC2C=CC=CC2)cc1
InChIInChI=1S/C29H32FN5O3/c30-21-15-34(16-21)12-4-7-25(36)35-17-29(18-35)13-24(14-29)38-28-26(27(31)32-19-33-28)20-8-10-23(11-9-20)37-22-5-2-1-3-6-22/h1-5,7-11,19,21-22,24H,6,12-18H2,(H2,31,32,33)/b7-4+
InChIKeyREBFDUHVCLPNNI-QPJJXVBHSA-N
MW517.61 g/mol
LogP3.57
Rot. Bonds8

About (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one

(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one (PubChem CID 146717418) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
PubChem CID146717418
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Name(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
SMILESNc1ncnc(OC2CC3(C2)CN(C(=O)/C=C/CN2CC(F)C2)C3)c1-c1ccc(OC2C=CC=CC2)cc1
InChIInChI=1S/C29H32FN5O3/c30-21-15-34(16-21)12-4-7-25(36)35-17-29(18-35)13-24(14-29)38-28-26(27(31)32-19-33-28)20-8-10-23(11-9-20)37-22-5-2-1-3-6-22/h1-5,7-11,19,21-22,24H,6,12-18H2,(H2,31,32,33)/b7-4+
InChIKeyREBFDUHVCLPNNI-QPJJXVBHSA-N
XLogP3.57
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one with MolForge

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Related Compounds

(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71113493
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 90225850
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71093039
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 123448077
(E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 163376533
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
2,2,2-trifluoro-1-(6-quinazolin-4-yloxy-2-azaspiro[3.3]heptan-2-yl)ethanone
CID 162492973
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
CID 89266837
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]piperazin-1-yl]but-2-enamide
CID 89266653
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092806

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one (CID 146717418) is (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one is Nc1ncnc(OC2CC3(C2)CN(C(=O)/C=C/CN2CC(F)C2)C3)c1-c1ccc(OC2C=CC=CC2)cc1.
What is the InChIKey of (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
The InChIKey is REBFDUHVCLPNNI-QPJJXVBHSA-N. The full InChI is InChI=1S/C29H32FN5O3/c30-21-15-34(16-21)12-4-7-25(36)35-17-29(18-35)13-24(14-29)38-28-26(27(31)32-19-33-28)20-8-10-23(11-9-20)37-22-5-2-1-3-6-22/h1-5,7-11,19,21-22,24H,6,12-18H2,(H2,31,32,33)/b7-4+.
What are the key properties of (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one?
(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one has a molecular weight of 517.61 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 146717418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).