(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide

C15H20N4O2 — CID 90027231

IUPAC(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide
SMILESCCNC(=O)/C=C/Cc1c[nH]c2ncnc(OC(C)C)c12
InChIInChI=1S/C15H20N4O2/c1-4-16-12(20)7-5-6-11-8-17-14-13(11)15(19-9-18-14)21-10(2)3/h5,7-10H,4,6H2,1-3H3,(H,16,20)(H,17,18,19)/b7-5+
InChIKeyCLPHFHLMUZMBBV-FNORWQNLSA-N
MW288.35 g/mol
LogP1.98
Rot. Bonds6

About (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide

(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide (PubChem CID 90027231) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide
PubChem CID90027231
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide
SMILESCCNC(=O)/C=C/Cc1c[nH]c2ncnc(OC(C)C)c12
InChIInChI=1S/C15H20N4O2/c1-4-16-12(20)7-5-6-11-8-17-14-13(11)15(19-9-18-14)21-10(2)3/h5,7-10H,4,6H2,1-3H3,(H,16,20)(H,17,18,19)/b7-5+
InChIKeyCLPHFHLMUZMBBV-FNORWQNLSA-N
XLogP1.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.98
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)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide (CID 90027231) is (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide is CCNC(=O)/C=C/Cc1c[nH]c2ncnc(OC(C)C)c12.
What is the InChIKey of (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide?
The InChIKey is CLPHFHLMUZMBBV-FNORWQNLSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-16-12(20)7-5-6-11-8-17-14-13(11)15(19-9-18-14)21-10(2)3/h5,7-10H,4,6H2,1-3H3,(H,16,20)(H,17,18,19)/b7-5+.
What are the key properties of (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide?
(E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-enamide is sourced from PubChem (CID 90027231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).