1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one

C18H22F2N4O2 — CID 123868700

IUPAC1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)CC=CC(=O)c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C18H22F2N4O2/c1-24(2)9-3-4-14(25)13-10-21-16-15(13)17(23-11-22-16)26-12-5-7-18(19,20)8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,21,22,23)
InChIKeyPLNAIBXCQFSBLR-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one

1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 123868700) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID123868700
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)CC=CC(=O)c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C18H22F2N4O2/c1-24(2)9-3-4-14(25)13-10-21-16-15(13)17(23-11-22-16)26-12-5-7-18(19,20)8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,21,22,23)
InChIKeyPLNAIBXCQFSBLR-UHFFFAOYSA-N
XLogP3.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 90027763
(E)-5-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-en-2-one
CID 123343367
(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
CID 118236739
4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide
CID 123375584
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236924
(E)-1-[(3aS,6aR)-3a,6a-difluoro-2-[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 177243273
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
(E)-4-(dimethylamino)-1-[(2S,5R)-5-[[5-[(1R)-2-fluoro-2-methylcyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
CID 157248315
[6-[(4,4-difluorocyclohexyl)amino]-5-fluoro-3-pyridinyl]-[4-(methoxymethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 67447043
[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58485745
4-(4-propan-2-ylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123691548

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 123868700) is 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is PLNAIBXCQFSBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-24(2)9-3-4-14(25)13-10-21-16-15(13)17(23-11-22-16)26-12-5-7-18(19,20)8-6-12/h3-4,10-12H,5-9H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one?
1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 123868700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).