(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C22H23N5O2 — CID 118264186

IUPAC(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCN1CCC(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)CC1
InChIInChI=1S/C22H23N5O2/c1-27-10-8-16(9-11-27)21(29)15-4-2-14(3-5-15)18-13-25-22-20(26-18)17(12-24-22)6-7-19(23)28/h2-7,12-13,16H,8-11H2,1H3,(H2,23,28)(H,24,25)/b7-6+
InChIKeyPTMJYEIAXXPIIA-VOTSOKGWSA-N
MW389.46 g/mol
LogP2.65
Rot. Bonds5

About (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118264186) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118264186
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESCN1CCC(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)CC1
InChIInChI=1S/C22H23N5O2/c1-27-10-8-16(9-11-27)21(29)15-4-2-14(3-5-15)18-13-25-22-20(26-18)17(12-24-22)6-7-19(23)28/h2-7,12-13,16H,8-11H2,1H3,(H2,23,28)(H,24,25)/b7-6+
InChIKeyPTMJYEIAXXPIIA-VOTSOKGWSA-N
XLogP2.65
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118264186) is (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is CN1CCC(C(=O)c2ccc(-c3cnc4[nH]cc(/C=C/C(N)=O)c4n3)cc2)CC1.
What is the InChIKey of (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is PTMJYEIAXXPIIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-27-10-8-16(9-11-27)21(29)15-4-2-14(3-5-15)18-13-25-22-20(26-18)17(12-24-22)6-7-19(23)28/h2-7,12-13,16H,8-11H2,1H3,(H2,23,28)(H,24,25)/b7-6+.
What are the key properties of (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(1-methylpiperidine-4-carbonyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118264186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).