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

C15H16F2N4O2 — CID 73051907

IUPAC(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C15H16F2N4O2/c16-15(17)5-3-10(4-6-15)23-14-12-9(1-2-11(18)22)7-19-13(12)20-8-21-14/h1-2,7-8,10H,3-6H2,(H2,18,22)(H,19,20,21)/b2-1+
InChIKeyIIBQLYSZHMEQIH-OWOJBTEDSA-N
MW322.31 g/mol
LogP2.41
Rot. Bonds4

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

(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 73051907) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID73051907
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12
InChIInChI=1S/C15H16F2N4O2/c16-15(17)5-3-10(4-6-15)23-14-12-9(1-2-11(18)22)7-19-13(12)20-8-21-14/h1-2,7-8,10H,3-6H2,(H2,18,22)(H,19,20,21)/b2-1+
InChIKeyIIBQLYSZHMEQIH-OWOJBTEDSA-N
XLogP2.41
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 73051907) is (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncnc(OC3CCC(F)(F)CC3)c12.
What is the InChIKey of (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is IIBQLYSZHMEQIH-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c16-15(17)5-3-10(4-6-15)23-14-12-9(1-2-11(18)22)7-19-13(12)20-8-21-14/h1-2,7-8,10H,3-6H2,(H2,18,22)(H,19,20,21)/b2-1+.
What are the key properties of (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 322.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 73051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).