(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

C16H18F2N4O2 — CID 118236739

IUPAC(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESNC(=O)/C=C/Cc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C16H18F2N4O2/c17-16(18)6-4-11(5-7-16)24-15-13-10(2-1-3-12(19)23)8-20-14(13)21-9-22-15/h1,3,8-9,11H,2,4-7H2,(H2,19,23)(H,20,21,22)/b3-1+
InChIKeyUTNLWDPEHQNFPO-HNQUOIGGSA-N
MW336.34 g/mol
LogP2.50
Rot. Bonds5

About (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide

(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (PubChem CID 118236739) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
PubChem CID118236739
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESNC(=O)/C=C/Cc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C16H18F2N4O2/c17-16(18)6-4-11(5-7-16)24-15-13-10(2-1-3-12(19)23)8-20-14(13)21-9-22-15/h1,3,8-9,11H,2,4-7H2,(H2,19,23)(H,20,21,22)/b3-1+
InChIKeyUTNLWDPEHQNFPO-HNQUOIGGSA-N
XLogP2.50
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylbut-2-enamide
CID 123375584
(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
1-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-(dimethylamino)but-2-en-1-one
CID 123868700
(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
CID 118236935
(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide
CID 90027231
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
4-(4-propan-2-ylcyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 123691548
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123677051
3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123472897

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The IUPAC name of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (CID 118236739) is (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The canonical SMILES for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is NC(=O)/C=C/Cc1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The InChIKey is UTNLWDPEHQNFPO-HNQUOIGGSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c17-16(18)6-4-11(5-7-16)24-15-13-10(2-1-3-12(19)23)8-20-14(13)21-9-22-15/h1,3,8-9,11H,2,4-7H2,(H2,19,23)(H,20,21,22)/b3-1+.
What are the key properties of (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide has a molecular weight of 336.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is sourced from PubChem (CID 118236739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).