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

C16H20N4O2 — CID 73052066

IUPAC(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC3CC3)c12
InChIInChI=1S/C16H20N4O2/c1-10(2)8-22-16-14-11(7-17-15(14)18-9-19-16)3-6-13(21)20-12-4-5-12/h3,6-7,9-10,12H,4-5,8H2,1-2H3,(H,20,21)(H,17,18,19)/b6-3+
InChIKeyNTUWMPKGQOZJLQ-ZZXKWVIFSA-N
MW300.36 g/mol
LogP2.28
Rot. Bonds6

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

(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 73052066) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID73052066
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC3CC3)c12
InChIInChI=1S/C16H20N4O2/c1-10(2)8-22-16-14-11(7-17-15(14)18-9-19-16)3-6-13(21)20-12-4-5-12/h3,6-7,9-10,12H,4-5,8H2,1-2H3,(H,20,21)(H,17,18,19)/b6-3+
InChIKeyNTUWMPKGQOZJLQ-ZZXKWVIFSA-N
XLogP2.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.28
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-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 73052066) is (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)COc1ncnc2[nH]cc(/C=C/C(=O)NC3CC3)c12.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is NTUWMPKGQOZJLQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10(2)8-22-16-14-11(7-17-15(14)18-9-19-16)3-6-13(21)20-12-4-5-12/h3,6-7,9-10,12H,4-5,8H2,1-2H3,(H,20,21)(H,17,18,19)/b6-3+.
What are the key properties of (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 73052066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).