(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide

C25H24ClN5O — CID 165131010

IUPAC(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/C1=CC=CC(Cl)C1)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ccn1
InChIInChI=1S/C25H24ClN5O/c26-20-3-1-2-17(12-20)4-9-25(32)30-23-13-21(10-11-27-23)28-14-22-16-31-15-19(18-5-6-18)7-8-24(31)29-22/h1-4,7-11,13,15-16,18,20H,5-6,12,14H2,(H2,27,28,30,32)/b9-4+
InChIKeyUOGLXTJJSIBDDV-RUDMXATFSA-N
MW445.95 g/mol
LogP5.21
Rot. Bonds7

About (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide

(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide (PubChem CID 165131010) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide
PubChem CID165131010
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide
SMILESO=C(/C=C/C1=CC=CC(Cl)C1)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ccn1
InChIInChI=1S/C25H24ClN5O/c26-20-3-1-2-17(12-20)4-9-25(32)30-23-13-21(10-11-27-23)28-14-22-16-31-15-19(18-5-6-18)7-8-24(31)29-22/h1-4,7-11,13,15-16,18,20H,5-6,12,14H2,(H2,27,28,30,32)/b9-4+
InChIKeyUOGLXTJJSIBDDV-RUDMXATFSA-N
XLogP5.21
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide (CID 165131010) is (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide is O=C(/C=C/C1=CC=CC(Cl)C1)Nc1cc(NCc2cn3cc(C4CC4)ccc3n2)ccn1.
What is the InChIKey of (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide?
The InChIKey is UOGLXTJJSIBDDV-RUDMXATFSA-N. The full InChI is InChI=1S/C25H24ClN5O/c26-20-3-1-2-17(12-20)4-9-25(32)30-23-13-21(10-11-27-23)28-14-22-16-31-15-19(18-5-6-18)7-8-24(31)29-22/h1-4,7-11,13,15-16,18,20H,5-6,12,14H2,(H2,27,28,30,32)/b9-4+.
What are the key properties of (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide?
(E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide has a molecular weight of 445.95 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorocyclohexa-1,3-dien-1-yl)-N-[4-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 165131010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).