(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

C14H18N4O2 — CID 73052064

IUPAC(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCNC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIInChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-5-11(19)15-3)6-16-13(12)17-8-18-14/h4-6,8-9H,7H2,1-3H3,(H,15,19)(H,16,17,18)/b5-4+
InChIKeyRQFOIAOPEILIMX-SNAWJCMRSA-N
MW274.32 g/mol
LogP1.75
Rot. Bonds5

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

(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 73052064) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID73052064
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCNC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIInChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-5-11(19)15-3)6-16-13(12)17-8-18-14/h4-6,8-9H,7H2,1-3H3,(H,15,19)(H,16,17,18)/b5-4+
InChIKeyRQFOIAOPEILIMX-SNAWJCMRSA-N
XLogP1.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.75
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-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 73052064) is (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CNC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12.
What is the InChIKey of (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is RQFOIAOPEILIMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-5-11(19)15-3)6-16-13(12)17-8-18-14/h4-6,8-9H,7H2,1-3H3,(H,15,19)(H,16,17,18)/b5-4+.
What are the key properties of (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 73052064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).